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Samuraciclib hydrochloride - 98%, high purity , CAS No.1805789-54-1

COA

Grade & Purity:

≥98%

Cas Number: 1805789-54-1
Molecular Weight: 430.97
PubChem CID: 91844732

In stock

Item Number

S414134

Grouped product items
SKU	Size	Availability	Price
S414134-1mg	1mg	3	$79.90
S414134-5mg	5mg	2	$239.90
S414134-10mg	10mg	2	$389.90
S414134-25mg	25mg	1	$659.90

CDK9 Selective Inhibitors

View related series

Apoptosis (4276) CDK (252) CDK Apoptosis (1) Cell Cycle (2830) Cell Cycle/DNA Damage (2602)

Basic Description

Synonyms	CT7001 hydrochloride \| ICEC0942 hydrochloride
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	Samuraciclib (ICEC0942, CT7001) is a new, orally bioavailable CDK7 inhibitor with an IC50 of 40nM. The IC50 values for CDK1, CDK2, CDK5 and CDK9 were 45-, 15-, 230- and 30-fold higher. ICEC0942 (CT7001) promotes cell cycle arrest and apoptosis.
Storage Temp	Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Targets CDK7 (Cell-free assay); CDK2 (Cell-free assay); CDK9 (Cell-free assay); CDK1 (Cell-free assay) 40 nM ;620 nM; 1.2 μM; 1.8 μM In vitro A wide range of cancer types are sensitive to CDK7 inhibition by ICEC0942 with GI50 values ranging between 0.2-0.3 µM. ICEC0942 inhibits PolII, CDK1, CDK2 and RB (retinoblastoma) phosphorylation in the MCF7 breast cancer cell line in a time and dose-sependent manner. ICEC0942 inhibits phosphorylation of CDK7 substrates and promotes cell cycle arrest and apoptosis. In vivo In xenografts of both breast and colorectal cancers, ICEC0942 has substantial anti-tumor effects. For pharmacokinetics, CD1 male mice are treated intravenously (IV), subcutaneously (SC) or by oral gavage (PO) with 10 mg/kg ICEC0942. In plasma, ICEC0942 levels decline in a bi-phasic manner, indicating rapid distribution into tissues. Following IV administration of ICEC0942 at 10 mg/kg in male CD1 mice Cl(plasma) is calculated at 78 ml.min/kg. Blood/plasma ratio (Bl/Pl) is 1.81. ICEC0942 has a half-life of 1.9 hrs, a moderate half-life in this species. Only a small proportion (13.5%) of ICEC0942 is metabolized after 2 and 4 hour following a single PO administration (100 mg/kg). Comparing exposure (AUCt) after single PO and IV administration at 10 mg/kg, oral bioavailability (F%) is calculated at 30%. Median T_max for PO administration is 2 hours and is unaffected by increasing dose. Over this dose range, Cmax is linearly associated with dose, as is the total exposure over time (AUCt). In tumor-bearing mice, there is appreciable accumulation of ICEC0942 in tumors 6-hours post administration. ICEC0942 levels in tumors lag behind plasma levels. Cell Research(from reference) Cell lines：HCT116 cells Concentrations：0.1, 1, 10 μM Incubation Time：4, 8, 16, 24 h

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrazolopyrimidines
    - Subclass Pyrazolo[1,5-a]pyrimidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrazolopyrimidines
Subclass	Pyrazolo[1,5-a]pyrimidines
Intermediate Tree Nodes	Not available
Direct Parent	Pyrazolo[1,5-a]pyrimidines
Alternative Parents	Benzylamines Aminopyrimidines and derivatives Piperidines Imidolactams Pyrazoles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pyrazolo[1,5-a]pyrimidine - Benzylamine - Aminopyrimidine - Monocyclic benzene moiety - Piperidine - Pyrimidine - Benzenoid - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - 1,2-aminoalcohol - Secondary alcohol - Azacycle - Secondary aliphatic amine - Secondary amine - Amine - Alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;hydrochloride
INCHI	InChI=1S/C22H30N6O.ClH/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);1H/t17-,19+;/m1./s1
InChIKey	YMNPLAHCOLEZJE-ZFNKBKEPSA-N
Smiles	CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCC4CCNCC4O.Cl
Isomeric SMILES	CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC[C@H]4CCNC[C@@H]4O.Cl
PubChem CID	91844732
Molecular Weight	430.97

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
F2403207	Certificate of Analysis	Feb 23, 2024	S414134
F2403208	Certificate of Analysis	Feb 23, 2024	S414134
F2403211	Certificate of Analysis	Feb 23, 2024	S414134
F2403212	Certificate of Analysis	Feb 23, 2024	S414134
F2403213	Certificate of Analysis	Feb 23, 2024	S414134
F2403214	Certificate of Analysis	Feb 23, 2024	S414134
F2403209	Certificate of Analysis	Feb 23, 2024	S414134
F2403210	Certificate of Analysis	Feb 23, 2024	S414134

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 86 mg/mL (199.54 mM); Water: 86 mg/mL (199.54 mM); Ethanol: 15 mg/mL (34.8 mM);
Sensitivity	Moisture sensitive
Molecular Weight	431.000 g/mol
XLogP3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	430.225 Da
Monoisotopic Mass	430.225 Da
Topological Polar Surface Area	86.500 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	500.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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	2

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