ID: ALA4799169

Max Phase: Preclinical

Molecular Formula: C23H28F3N5

Molecular Weight: 431.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1

Standard InChI:  InChI=1S/C23H28F3N5/c1-2-3-4-6-15-8-9-17-18(13-28-20(17)11-15)21-19(23(24,25)26)14-29-22(31-21)30-16-7-5-10-27-12-16/h8-9,11,13-14,16,27-28H,2-7,10,12H2,1H3,(H,29,30,31)/t16-/m0/s1

Standard InChI Key:  VSVASKKCTHTYJG-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: 431.51

Molecular Weight (Monoisotopic): 431.2297

AlogP: 5.54

#Rotatable Bonds: 7

Polar Surface Area: 65.63

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 5.60

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.47

References

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

Source

Source(1):

• Patent Bioactivity Data