ID: ALA3087437

Max Phase: Preclinical

Molecular Formula: C23H24N8O2S

Molecular Weight: 476.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H24N8O2S/c1-14-20(34-23(25-3)27-14)19-17(12-24)13-26-22(29-19)28-18-6-4-5-16(11-18)21(33)31-9-7-30(8-10-31)15(2)32/h4-6,11,13H,7-10H2,1-3H3,(H,25,27)(H,26,28,29)

Standard InChI Key:  APNXOACTQOYOLQ-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: 476.57

Molecular Weight (Monoisotopic): 476.1743

AlogP: 2.87

#Rotatable Bonds: 5

Polar Surface Area: 127.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.77

CX Basic pKa: 2.78

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.82

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