ID: ALA5281179

Max Phase: Preclinical

Molecular Formula: C15H14ClN5O2S

Molecular Weight: 363.83

Representations

Canonical SMILES:  Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1

Standard InChI:  InChI=1S/C15H14ClN5O2S/c1-21-9-10(7-18-21)14-13(16)8-17-15(20-14)19-11-3-5-12(6-4-11)24(2,22)23/h3-9H,1-2H3,(H,17,19,20)

Standard InChI Key:  BUVUGYVWVBFUMI-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: 363.83

Molecular Weight (Monoisotopic): 363.0557

AlogP: 2.68

#Rotatable Bonds: 4

Polar Surface Area: 89.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.76

CX Basic pKa: 1.59

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -2.19

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