ID: ALA4283075

Max Phase: Preclinical

Molecular Formula: C12H13N3O

Molecular Weight: 215.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n(C(=O)c2ccc(N)cc2)n1

Standard InChI:  InChI=1S/C12H13N3O/c1-8-7-9(2)15(14-8)12(16)10-3-5-11(13)6-4-10/h3-7H,13H2,1-2H3

Standard InChI Key:  IXPFDWBGURNACA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 215.26

Molecular Weight (Monoisotopic): 215.1059

AlogP: 1.77

#Rotatable Bonds: 1

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.62

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.76

References

1. Channar PA, Afzal S, Ejaz SA, Saeed A, Larik FA, Mahesar PA, Lecka J, Sévigny J, Erben MF, Iqbal J..  (2018)  Exploration of carboxy pyrazole derivatives: Synthesis, alkaline phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile.,  156  [PMID:30015078] [10.1016/j.ejmech.2018.07.002]

Source

Source(1):

• Scientific Literature