ID: ALA5287956

Max Phase: Preclinical

Molecular Formula: C20H19N7O2S

Molecular Weight: 421.49

Representations

Canonical SMILES:  Nc1cc(-c2cnn(Cc3ccccc3)c2)nc(Nc2cccc(S(N)(=O)=O)c2)n1

Standard InChI:  InChI=1S/C20H19N7O2S/c21-19-10-18(15-11-23-27(13-15)12-14-5-2-1-3-6-14)25-20(26-19)24-16-7-4-8-17(9-16)30(22,28)29/h1-11,13H,12H2,(H2,22,28,29)(H3,21,24,25,26)

Standard InChI Key:  PFQGYPYWGOSNDN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 421.49

Molecular Weight (Monoisotopic): 421.1321

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 141.81

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.24

CX Basic pKa: 4.06

CX LogP: 2.73

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.97

References

1. Fanta BS, Mekonnen L, Basnet SKC, Teo T, Lenjisa J, Khair NZ, Kou L, Tadesse S, Sykes MJ, Yu M, Wang S..  (2023)  2-Anilino-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine-derived CDK2 inhibitors as anticancer agents: Design, synthesis & evaluation.,  80  [PMID:36706608] [10.1016/j.bmc.2023.117158]

Source

Source(1):

• Scientific Literature