ID: ALA2377685

Max Phase: Preclinical

Molecular Formula: C20H16N4O3S2

Molecular Weight: 424.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H16N4O3S2/c21-19-18(17(25)14-6-5-12-3-1-2-4-13(12)11-14)28-20(24-19)23-15-7-9-16(10-8-15)29(22,26)27/h1-11H,21H2,(H,23,24)(H2,22,26,27)

Standard InChI Key:  SUFGPCLKXWRBHX-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: 424.51

Molecular Weight (Monoisotopic): 424.0664

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 128.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.59

CX Basic pKa: 1.14

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.45

References

1. Schonbrunn E, Betzi S, Alam R, Martin MP, Becker A, Han H, Francis R, Chakrasali R, Jakkaraj S, Kazi A, Sebti SM, Cubitt CL, Gebhard AW, Hazlehurst LA, Tash JS, Georg GI..  (2013)  Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.,  56  (10): [PMID:23600925] [10.1021/jm301234k]

Source

Source(1):

• Scientific Literature