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Atuveciclib (BAY-1143572) - 98%, high purity , CAS No.1414943-88-6

COA COA
    Grade & Purity:
  • ≥98%
In stock
Item Number
A414138
Grouped product items
SKU Size
Availability
 Price Qty
A414138-5mg
5mg
3
$543.90
A414138-10mg
10mg
2
$840.90
A414138-25mg
25mg
2
$1,892.90
A414138-50mg
50mg
2
$3,406.90
A414138-100mg
100mg
2
$6,130.90
Wish List
Bulk Order  SDS  DATASHEET  Specification Sheet

CDK9 Selective Inhibitors

View related series
CDK (252) Cell Cycle (2830) Cell Cycle/DNA Damage (2602)

Basic Description

Synonyms Atuveciclib Racemate | BAY-1143572 Racemate | BAY-1143572
Specifications & Purity ≥98%
Biochemical and Physiological Mechanisms Atuveciclib (BAY-1143572) is potent and highly selective PTEFb/CDK9 inhibitor with IC50 values of 13 nM for CDK9/CycT and the ratio of IC50 values for CDK2/CDK9 is about 100. Outside the CDK family, It inhibits GSK3 kinase with IC50 values of 45 nM and 87
Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description

Information

Atuveciclib (BAY-1143572) is potent and highly selectivePTEFb/CDK9inhibitor withIC50values of 13 nM for CDK9/CycT and the ratio of IC50 values for CDK2/CDK9 is about 100. Outside the CDK family, It inhibits GSK3 kinase with IC50 values of 45 nM and 87 nM for GSK3α and GSK3β respectively.


Targets

CDK9 (Cell-free assay); GSK-3α ; GSK3β 13 nM; 45 nM; 87 nM


In vitro

BAY\u20051143572 is a potent and highly selective CDK9 inhibitor (IC50 CDK9/CycT1: 13\u2005nM, ratio of IC50 values CDK2/CDK9: 100). Outside the CDK family, submicromolar inhibitory activity was only recorded against GSK3 kinase (IC50 GSK3α: 45\u2005nM, GSK3β: 87\u2005nM). BAY\u20051143572 demonstrates antiproliferative activity against HeLa cells (IC50 = 920\u2005nM) and MOLM-13 cells (IC50 = 310\u2005nM). It also demonstrates improved Caco-2 permeability and a decreased efflux ratio (PappA→B: 35\u2005nm/s, ER: 6) relative to lead compound BAY‐958 (PappA→B: 22\u2005nm/s, ER: 15).


In vivo

In an in\u2005vivo pharmacokinetic study in rats, BAY\u20051143572 showed low blood clearance (CLb 1.1\u2005L/h/kg). The volumes of distribution (Vss) of BAY\u20051143572 is 1.0\u2005L/kg. BAY\u20051143572 shows significantly improved oral bioavailability of 54\u2009%. The blood/plasma ratios is about 1. It does not show significant inhibition of cytochrome P450 activity, with IC50 values >20\u2005μM. The administration of BAY 1143572 in immunocompromized NOD/Shi-scid/IL-2Rγ (NOG) mice xenografted with patient-derived ATL cells greatly reduced the infiltration of ATL cells into organs, such as liver and bone marrow. Decreased human soluble IL2R levels in serum were also observed, which indicated a reduction of ATL tumor burden.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Phenol ethers
Subclass Anisoles
Intermediate Tree Nodes Not available
Direct Parent Anisoles
Alternative Parents Phenoxy compounds  Methoxybenzenes  Aniline and substituted anilines  Fluorobenzenes  Aminotriazines  Alkyl aryl ethers  Aryl fluorides  1,3,5-triazines  Heteroaromatic compounds  Carbo-azosulfones  Azacyclic compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Amines  
Molecular Framework Aromatic heteromonocyclic compounds
Substituents Phenoxy compound - Anisole - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Triazine - 1,3,5-triazine - Heteroaromatic compound - Carbo-azosulfone - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
External Descriptors Not available

Product Properties

ALogP 3.699
hba_count 5
HBD Count 1
Rotatable Bond 6

Associated Targets(Human)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MCF7 (126967 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
A549 (127892 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HCT-116 (91556 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HepG2 (196354 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MV4-11 (7307 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1/cyclin B1 (1887 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCND3 Tchem CDK6/cyclin D3 (897 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNE1 Tchem CDK3/Cyclin E (905 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CCNH Tbio CDK7/Cyclin H/MNAT1 (693 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HEK-293T (167025 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MOLM-13 (2241 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
B16 (5829 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

Pubchem Sid 504772183
Pubchem Sid Url https://pubchem.ncbi.nlm.nih.gov/substance/504772183
IUPAC Name 4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
INCHI InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
InChIKey ACWKGTGIJRCOOM-UHFFFAOYSA-N
Smiles COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=CC(=C3)CS(=N)(=O)C
Isomeric SMILES COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=CC(=C3)CS(=N)(=O)C
Molecular Weight 387.43
Reaxy-Rn 23082301
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23082301&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number Certificate Type Date Item
K2209207 Certificate of Analysis Jul 19, 2022 A414138
K2209208 Certificate of Analysis Jul 19, 2022 A414138
K2209209 Certificate of Analysis Jul 19, 2022 A414138
K2209270 Certificate of Analysis Jul 19, 2022 A414138
K2209211 Certificate of Analysis Jul 19, 2022 A414138

Chemical and Physical Properties

Solubility Solubility (25°C) In vitro DMSO: 77 mg/mL (198.74 mM); Water: Insoluble; Ethanol: Insoluble;
DMSO(mg / mL) Max Solubility 77
DMSO(mM) Max Solubility 198.745579846682
Water(mg / mL) Max Solubility ＜1
Molecular Weight 387.400 g/mol
XLogP3 4.000
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 6
Exact Mass 387.117 Da
Monoisotopic Mass 387.117 Da
Topological Polar Surface Area 109.000 Ų
Heavy Atom Count 27
Formal Charge 0
Complexity 588.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 0
Covalently-Bonded Unit Count 1

Solution Calculators

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