ID: ALA3087433

Max Phase: Preclinical

Molecular Formula: C23H26N8OS

Molecular Weight: 462.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(C)c(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2C#N)s1

Standard InChI:  InChI=1S/C23H26N8OS/c1-14-20(33-23(25-2)27-14)19-16(12-24)13-26-22(30-19)29-17-6-4-15(5-7-17)21(32)28-18-8-10-31(3)11-9-18/h4-7,13,18H,8-11H2,1-3H3,(H,25,27)(H,28,32)(H,26,29,30)

Standard InChI Key:  ANZDEYYSOIFTCU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 462.58

Molecular Weight (Monoisotopic): 462.1950

AlogP: 3.39

#Rotatable Bonds: 6

Polar Surface Area: 118.86

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.63

CX Basic pKa: 8.58

CX LogP: 2.10

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.72

References

1. Shao H, Shi S, Foley DW, Lam F, Abbas AY, Liu X, Huang S, Jiang X, Baharin N, Fischer PM, Wang S..  (2013)  Synthesis, structure-activity relationship and biological evaluation of 2,4,5-trisubstituted pyrimidine CDK inhibitors as potential anti-tumour agents.,  70  [PMID:24185375] [10.1016/j.ejmech.2013.08.052]

Source

Source(1):

• Scientific Literature