ID: ALA4799487

Max Phase: Preclinical

Molecular Formula: C24H21F3N8

Molecular Weight: 478.48

Molecule Type: Unknown

Representations

Canonical SMILES:  FC(F)(F)c1cnc(N[C@@H]2CNC[C@H](c3nnc4ccccn34)C2)nc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C24H21F3N8/c25-24(26,27)18-13-30-23(32-21(18)17-12-29-19-6-2-1-5-16(17)19)31-15-9-14(10-28-11-15)22-34-33-20-7-3-4-8-35(20)22/h1-8,12-15,28-29H,9-11H2,(H,30,31,32)/t14-,15+/m1/s1

Standard InChI Key:  IJQBKJGUIDXXLI-CABCVRRESA-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: 478.48

Molecular Weight (Monoisotopic): 478.1841

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 95.82

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 2.84

CX LogD: 1.21

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.32

References

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

Source

Source(1):

• Patent Bioactivity Data