ID: ALA4799586

Max Phase: Preclinical

Molecular Formula: C20H21N5

Molecular Weight: 331.42

Molecule Type: Unknown

Representations

Canonical SMILES:  C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1cn(C)c2ccccc12

Standard InChI:  InChI=1S/C20H21N5/c1-3-14-11-22-20(23-15-7-6-10-21-12-15)24-19(14)17-13-25(2)18-9-5-4-8-16(17)18/h1,4-5,8-9,11,13,15,21H,6-7,10,12H2,2H3,(H,22,23,24)/t15-/m0/s1

Standard InChI Key:  NCOIDVUPFYMHRJ-HNNXBMFYSA-N

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

Properties

Molecular Weight: 331.42

Molecular Weight (Monoisotopic): 331.1797

AlogP: 2.78

#Rotatable Bonds: 3

Polar Surface Area: 54.77

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.42

CX LogP: 2.81

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.90

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data