ID: ALA5286293

Max Phase: Preclinical

Molecular Formula: C14H19FN6O2S

Molecular Weight: 354.41

Representations

Canonical SMILES:  Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1

Standard InChI:  InChI=1S/C14H19FN6O2S/c1-20-9-10(7-17-20)13-12(15)8-16-14(19-13)18-11-3-5-21(6-4-11)24(2,22)23/h7-9,11H,3-6H2,1-2H3,(H,16,18,19)

Standard InChI Key:  FJINXQDJHXTMEL-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: 354.41

Molecular Weight (Monoisotopic): 354.1274

AlogP: 0.85

#Rotatable Bonds: 4

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.12

CX LogP: -0.45

CX LogD: -0.45

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -2.28

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