Standard InChI: InChI=1S/C19H23N5/c1-2-13-10-22-19(23-14-6-5-9-20-11-14)24-18(13)16-12-21-17-8-4-3-7-15(16)17/h3-4,7-8,10,12,14,20-21H,2,5-6,9,11H2,1H3,(H,22,23,24)/t14-/m0/s1
Cyclin-dependent kinase 7/ cyclin H 714 Activities
Activity Type
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Mechanisms of Action
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References
Properties
Molecular Weight: 321.43
Molecular Weight (Monoisotopic): 321.1953
AlogP: 3.35
#Rotatable Bonds: 4
Polar Surface Area: 65.63
Molecular Species: BASE
HBA: 4
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.42
CX LogP: 3.39
CX LogD: 1.39
Aromatic Rings: 3
Heavy Atoms: 24
QED Weighted: 0.69
Np Likeness Score: -0.56
References
1. (2019) Inhibitors of cyclin-dependent kinase 7 (cdk7),
2.Marineau JJ, Hamman KB, Hu S, Alnemy S, Mihalich J, Kabro A, Whitmore KM, Winter DK, Roy S, Ciblat S, Ke N, Savinainen A, Wilsily A, Malojcic G, Zahler R, Schmidt D, Bradley MJ, Waters NJ, Chuaqui C.. (2022) Discovery of SY-5609: A Selective, Noncovalent Inhibitor of CDK7., 65 (2.0):[PMID:34726887][10.1021/acs.jmedchem.1c01171]
