ID: ALA5267800

Max Phase: Preclinical

Molecular Formula: C14H11ClFN5

Molecular Weight: 303.73

Representations

Canonical SMILES:  Cn1cc(-c2nc(Nc3cccc(Cl)c3)ncc2F)cn1

Standard InChI:  InChI=1S/C14H11ClFN5/c1-21-8-9(6-18-21)13-12(16)7-17-14(20-13)19-11-4-2-3-10(15)5-11/h2-8H,1H3,(H,17,19,20)

Standard InChI Key:  IVDRGYZDRICHMJ-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: 303.73

Molecular Weight (Monoisotopic): 303.0687

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.15

CX Basic pKa: 1.54

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -2.34

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