ID: ALA4799670

Max Phase: Preclinical

Molecular Formula: C18H16F3N7

Molecular Weight: 387.37

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1

Standard InChI:  InChI=1S/C18H16F3N7/c19-18(20,21)14-9-25-17(27-11-2-1-5-23-7-11)28-15(14)13-8-24-16-12(13)4-3-10(6-22)26-16/h3-4,8-9,11,23H,1-2,5,7H2,(H,24,26)(H,25,27,28)/t11-/m0/s1

Standard InChI Key:  LBVWNRFNOZHXGU-NSHDSACASA-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: 387.37

Molecular Weight (Monoisotopic): 387.1419

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 102.31

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.36

CX Basic pKa: 9.38

CX LogP: 2.70

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -1.00

References

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

Source

Source(1):

• Patent Bioactivity Data