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BMS-986158 - 99%, high purity , Bromodomain and extra-terminal motif (BET) inhibitor, CAS No.1800340-40-2, Bromodomain and extra-terminal motif (BET) inhibitor

COA COA
In stock
Item Number
B414460
Grouped product items
SKU Size
Availability
 Price Qty
B414460-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$325.90
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Epigenetic Reader Domain Inhibitors

View related series
bromodomain containing 4 Inhibitor (42) Epigenetic Reader Domain (314) Epigenetics (1496)

Basic Description

Synonyms BDBM296947 | s9691 | X8BW0MQ5PI | BMS986158 | BMS-986158 | AXC34040 | Bet inhibitor BMS-986158 | (S)-2-(3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-5H-pyrido[3,2-b]indol-7-yl)propan-2-ol | AC-36650 | US10112941, Examp
Specifications & Purity Moligand™, ≥99%
Biochemical and Physiological Mechanisms BMS-986158 is a potent inhibitor of BET with IC50s of 6.6\u2009nM and 5\u2009nM in NCI-H211 small cell lung cancer (SCLC) cells and MDA-MB231 triple negative breast cancer (TNBC) cells, respectively.
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.
Grade Moligand™
Action Type INHIBITOR
Mechanism of action Bromodomain and extra-terminal motif (BET) inhibitor
Product Description

Information

BMS-986158 BMS-986158 is a potent inhibitor of BET with IC50s of 6.6 nM and 5 nM in NCI-H211 small cell lung cancer (SCLC) cells and MDA-MB231 triple negative breast cancer (TNBC) cells, respectively.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Organoheterocyclic compounds
Class Pyridines and derivatives
Subclass Pyridyltriazoles
Intermediate Tree Nodes Not available
Direct Parent Pyridyl-1,2,3-triazoles
Alternative Parents N-alkylindoles  Indoles  Substituted pyrroles  Oxanes  Benzene and substituted derivatives  Triazoles  Tertiary alcohols  Heteroaromatic compounds  Oxacyclic compounds  Dialkyl ethers  Azacyclic compounds  Organopnictogen compounds  Organonitrogen compounds  Hydrocarbon derivatives  Aromatic alcohols  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Pyridyl-1,2,3-triazole - N-alkylindole - Indole or derivatives - Indole - Benzenoid - Substituted pyrrole - Oxane - Monocyclic benzene moiety - Heteroaromatic compound - 1,2,3-triazole - Triazole - Tertiary alcohol - Pyrrole - Azole - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as pyridyl-1,2,3-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,3-triazole ring.
External Descriptors Not available

Product Properties

ALogP 4.1

Associated Targets(Human)

BRD4 Tchem Bromodomain-containing protein 4 (0 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
KCNH2 Tclin HERG (29587 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SK-LU-1 (435 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SK-MES-1 (413 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
NCI-H520 (551 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H23 (49055 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H647 (36 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DMS-114 (15429 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CREBBP Tchem CREB-binding protein (1602 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
DMS-53 (76 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1048 (75 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1623 (113 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1703 (410 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1792 (313 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1793 (114 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H2009 (119 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H2030 (117 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H2170 (227 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H2228 (1030 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H441 (233 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
SW900 (186 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
MYC Tchem Myc proto-oncogene protein (1178 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H1355 (159 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
HCC44 (31 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HCC95 (53 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
OCI-AML-3 (139 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
NCI-H146 (92 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

IUPAC Name 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
INCHI InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1
InChIKey KGERZPVQIRYWRK-GDLZYMKVSA-N
Smiles CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3C(C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2
Isomeric SMILES CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2
Molecular Weight 495.62
Reaxy-Rn 28541046
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28541046&ln=

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

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

Chemical and Physical Properties

Solubility Solubility (25°C) In vitro DMSO: 25 mg/mL (50.44 mM); Ethanol: 3 mg/mL (6.05 mM); Water: Insoluble;
Molecular Weight 495.600 g/mol
XLogP3 4.100
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 5
Exact Mass 495.263 Da
Monoisotopic Mass 495.263 Da
Topological Polar Surface Area 78.000 Ų
Heavy Atom Count 37
Formal Charge 0
Complexity 769.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
Undefined Atom Stereocenter Count 0
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

Reviews

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