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2244987-03-7

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2244987-03-7 Structure

2244987-03-7 Structure
IdentificationBack Directory
[Name]

Urea, N-[trans-4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)phenyl]-N'-(phenylmethyl)-
[CAS]

2244987-03-7
[Synonyms]

CDK12-IN-2
3-benzyl-1-[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxopyridin-3-yl)phenyl]urea
Urea, N-[trans-4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)phenyl]-N'-(phenylmethyl)-
[Molecular Formula]

C32H32N6O2
[MDL Number]

MFCD32063511
[MOL File]

2244987-03-7.mol
[Molecular Weight]

532.64
Chemical PropertiesBack Directory
[Boiling point ]

836.8±65.0 °C(Predicted)
[density ]

1.29±0.1 g/cm3(Predicted)
[storage temp. ]

Store at -20°C
[form ]

Solid
[pka]

13.83±0.46(Predicted)
[color ]

White to off-white
Hazard InformationBack Directory
[Uses]

CDK12-IN-2 is a potent, selective and nanomolar CDK12 inhibitor (IC50=52 nM) with good physicochemical properties. CDK12-IN-2 is also a strong CDK13 inhibitor due to CDK13 is the closest homologue of CDK12. CDK12-IN-2 shows excellent kinase selectivity for CDK12 over CDK2, 9, 8, and 7. CDK12-IN-2 inhibits the phosphorylation of Ser2 in the C-terminal domain of RNA polymerase II. CDK12-IN-2 can be used an excellent chemical probe for functional studies of CDK12[1].
[IC 50]

CDK12: 52 nM (IC50); CDK2: >100 μM (IC50); CDK7: >10 μM (IC50); CDK9: 16 μM (IC50)
[References]

[1] Masahiro Ito, et al. Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors. J Med Chem. 2018 Sep 13;61(17):7710-7728. DOI:10.1021/acs.jmedchem.8b00683
Spectrum DetailBack Directory
[Spectrum Detail]

Urea, N-[trans-4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)phenyl]-N'-(phenylmethyl)-(2244987-03-7)1HNMR
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