ID: ALA210540

Max Phase: Preclinical

Molecular Formula: C24H32N8OS

Molecular Weight: 480.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(OC2CCCCC2)n1

Standard InChI:  InChI=1S/C24H32N8OS/c1-17-12-20(29-23(28-17)33-19-6-4-3-5-7-19)21-14-27-24(34-21)30-22-15-25-18(13-26-22)16-32-10-8-31(2)9-11-32/h12-15,19H,3-11,16H2,1-2H3,(H,26,27,30)

Standard InChI Key:  DLIDUXYWQPLFEM-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: 480.64

Molecular Weight (Monoisotopic): 480.2420

AlogP: 3.90

#Rotatable Bonds: 7

Polar Surface Area: 92.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.14

CX Basic pKa: 7.35

CX LogP: 2.96

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.29

References

1. Shimamura T, Shibata J, Kurihara H, Mita T, Otsuki S, Sagara T, Hirai H, Iwasawa Y..  (2006)  Identification of potent 5-pyrimidinyl-2-aminothiazole CDK4, 6 inhibitors with significant selectivity over CDK1, 2, 5, 7, and 9.,  16  (14): [PMID:16682184] [10.1016/j.bmcl.2006.04.048]

Source

Source(1):

• Scientific Literature