ID: ALA3087439

Max Phase: Preclinical

Molecular Formula: C21H24N8O2S2

Molecular Weight: 484.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1

Standard InChI:  InChI=1S/C21H24N8O2S2/c1-14-19(32-21(23-2)25-14)18-15(12-22)13-24-20(27-18)26-16-5-4-6-17(11-16)33(30,31)29-9-7-28(3)8-10-29/h4-6,11,13H,7-10H2,1-3H3,(H,23,25)(H,24,26,27)

Standard InChI Key:  YKBWHMMFNLYZNJ-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: 484.61

Molecular Weight (Monoisotopic): 484.1464

AlogP: 2.50

#Rotatable Bonds: 6

Polar Surface Area: 127.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.34

CX Basic pKa: 6.04

CX LogP: 1.90

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -2.17

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