CDK-IN-2 - Moligand™,≥98% , CAS No.1269815-17-9

CAS: 1269815-17-9 Cat. No.: C650367 Molecular Weight: 363.81 PubChem CID: 50991505

GRADE & PURITY Moligand™, ≥98%

Synonyms

1269815-17-9 | MS-25792 | SCHEMBL1438999 | (R)-N-(5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl)piperidine-3-carboxamide | Piperidine-3-carboxylic acid [5-chloro-4-(5-fluoro-2-methoxy-phenyl)-pyridin-2-yl]-amide | CDK-IN-2 | (3R)-N-[5-chloro-4-(5-fluo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CDK-IN-2 is a specific CDK9 inhibitor with an IC50 of less than 8 nM. CDK-IN-2 reduces the phosphorylation level of H3S10. CDK-IN-2 decreases the transition rate of spermatocytes from prophase to metaphase I.

Specifications

Synonyms

1269815-17-9 | MS-25792 | SCHEMBL1438999 | (R)-N-(5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl)piperidine-3-carboxamide | Piperidine-3-carboxylic acid [5-chloro-4-(5-fluoro-2-methoxy-phenyl)-pyridin-2-yl]-amide | CDK-IN-2 | (3R)-N-[5-chloro-4-(5-fluo

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

CDK-IN-2 is a potent and specific CDK9 inhibitor with IC50 of <8 nM, extracted from reference 1, example 4.\nIC50 Value: <8 nM \nTarget: CDK9 In vitro:\nIn vivo:

Storage

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)F)C2=CC(=NC=C2Cl)NC(=O)C3CCCNC3
• IUPAC Name: (3R)-N-[5-chloro-4-(5-fluoro-2-methoxyphenyl)pyridin-2-yl]piperidine-3-carboxamide
• InChIKey: AHMKHNVZGOQLRQ-LLVKDONJSA-N
• INCHI: 1S/C18H19ClFN3O2/c1-25-16-5-4-12(20)7-14(16)13-8-17(22-10-15(13)19)23-18(24)11-3-2-6-21-9-11/h4-5,7-8,10-11,21H,2-3,6,9H2,1H3,(H,22,23,24)/t11-/m1/s1
• Isomeric SMILES: COC1=C(C=C(C=C1)F)C2=CC(=NC=C2Cl)NC(=O)[C@@H]3CCCNC3
• Alternate CAS: 1269815-17-9
• PubChem CID: 50991505
• Molecular Weight: 363.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Beta amino acids and derivatives Piperidinecarboxamides Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Fluorobenzenes Aryl chlorides Imidolactams Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Beta amino acid or derivatives - 3-piperidinecarboxamide - Piperidinecarboxamide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Imidolactam - Benzenoid - Piperidine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ether - Secondary aliphatic amine - Azacycle - Carboxylic acid derivative - Secondary amine - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

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

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (274.87 mM)
• Molecular Weight: 363.800 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 363.115 Da
• Monoisotopic Mass: 363.115 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 456.000
• 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