ID: ALA5286271

Max Phase: Preclinical

Molecular Formula: C14H13FN6O2S

Molecular Weight: 348.36

Representations

Canonical SMILES:  Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1

Standard InChI:  InChI=1S/C14H13FN6O2S/c1-21-8-9(6-18-21)13-12(15)7-17-14(20-13)19-10-2-4-11(5-3-10)24(16,22)23/h2-8H,1H3,(H2,16,22,23)(H,17,19,20)

Standard InChI Key:  FZLZLIAOYSKHJC-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: 348.36

Molecular Weight (Monoisotopic): 348.0805

AlogP: 1.41

#Rotatable Bonds: 4

Polar Surface Area: 115.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.69

CX Basic pKa: 1.53

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -2.18

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