ID: ALA4091780

Max Phase: Preclinical

Molecular Formula: C23H30N8S

Molecular Weight: 450.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1

Standard InChI:  InChI=1S/C23H30N8S/c1-16-21(32-23(26-16)27-17-5-3-4-6-17)19-9-10-24-22(28-19)29-20-8-7-18(15-25-20)31-13-11-30(2)12-14-31/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,26,27)(H,24,25,28,29)

Standard InChI Key:  OIQCBGFNCAFMQX-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: 450.62

Molecular Weight (Monoisotopic): 450.2314

AlogP: 4.15

#Rotatable Bonds: 6

Polar Surface Area: 82.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.35

CX Basic pKa: 7.65

CX LogP: 3.83

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.72

References

1. Tadesse S, Yu M, Mekonnen LB, Lam F, Islam S, Tomusange K, Rahaman MH, Noll B, Basnet SK, Teo T, Albrecht H, Milne R, Wang S..  (2017)  Highly Potent, Selective, and Orally Bioavailable 4-Thiazol-N-(pyridin-2-yl)pyrimidin-2-amine Cyclin-Dependent Kinases 4 and 6 Inhibitors as Anticancer Drug Candidates: Design, Synthesis, and Evaluation.,  60  (5): [PMID:28156111] [10.1021/acs.jmedchem.6b01670]

Source

Source(1):

• Scientific Literature