ID: ALA3087444

Max Phase: Preclinical

Molecular Formula: C17H16N6O2S2

Molecular Weight: 400.49

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H16N6O2S2/c1-10-15(26-17(19-2)21-10)14-11(8-18)9-20-16(23-14)22-12-5-4-6-13(7-12)27(3,24)25/h4-7,9H,1-3H3,(H,19,21)(H,20,22,23)

Standard InChI Key:  WVRPZYQKQWOMIH-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: 400.49

Molecular Weight (Monoisotopic): 400.0776

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 120.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.41

CX Basic pKa: 2.78

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -2.13

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