ID: ALA3087441

Max Phase: Preclinical

Molecular Formula: C20H21N7O3S2

Molecular Weight: 471.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1

Standard InChI:  InChI=1S/C20H21N7O3S2/c1-13-18(31-20(22-2)24-13)17-14(11-21)12-23-19(26-17)25-15-4-3-5-16(10-15)32(28,29)27-6-8-30-9-7-27/h3-5,10,12H,6-9H2,1-2H3,(H,22,24)(H,23,25,26)

Standard InChI Key:  AFYLTDZJAWPVBM-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: 471.57

Molecular Weight (Monoisotopic): 471.1147

AlogP: 2.59

#Rotatable Bonds: 6

Polar Surface Area: 133.13

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: 2.78

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -2.31

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