ID: ALA4800231

Max Phase: Preclinical

Molecular Formula: C24H22F3N7

Molecular Weight: 465.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cc1C#N

Standard InChI:  InChI=1S/C24H22F3N7/c1-34-13-15(7-17(34)9-28)14-4-5-18-19(11-30-21(18)8-14)22-20(24(25,26)27)12-31-23(33-22)32-16-3-2-6-29-10-16/h4-5,7-8,11-13,16,29-30H,2-3,6,10H2,1H3,(H,31,32,33)/t16-/m0/s1

Standard InChI Key:  QOFPGIURZHAJIH-INIZCTEOSA-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: 465.48

Molecular Weight (Monoisotopic): 465.1889

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 94.35

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 4.04

CX LogD: 2.06

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.76

References

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

Source

Source(1):

• Patent Bioactivity Data