ID: ALA5273574

Max Phase: Preclinical

Molecular Formula: C14H11FN6O2

Molecular Weight: 314.28

Representations

Canonical SMILES:  Cn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2F)cn1

Standard InChI:  InChI=1S/C14H11FN6O2/c1-20-8-9(6-17-20)13-12(15)7-16-14(19-13)18-10-3-2-4-11(5-10)21(22)23/h2-8H,1H3,(H,16,18,19)

Standard InChI Key:  BQMSNFVGBGXSDZ-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: 314.28

Molecular Weight (Monoisotopic): 314.0928

AlogP: 2.67

#Rotatable Bonds: 4

Polar Surface Area: 98.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.97

CX Basic pKa: 1.53

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -2.31

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