ID: ALA4798558

Max Phase: Preclinical

Molecular Formula: C19H21N5

Molecular Weight: 319.41

Molecule Type: Unknown

Representations

Canonical SMILES:  C=Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C19H21N5/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/h2-4,7-8,10,12,14,20-21H,1,5-6,9,11H2,(H,22,23,24)/t14-/m0/s1

Standard InChI Key:  APJGSHNZRJYNOB-AWEZNQCLSA-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: 319.41

Molecular Weight (Monoisotopic): 319.1797

AlogP: 3.43

#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: 9.41

CX LogP: 3.17

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.34

References

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

Source

Source(1):

• Patent Bioactivity Data