ID: ALA4287085

Max Phase: Preclinical

Molecular Formula: C12H12ClN3O

Molecular Weight: 249.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(C(=O)c2ccc(N)cc2)c(C)c1Cl

Standard InChI:  InChI=1S/C12H12ClN3O/c1-7-11(13)8(2)16(15-7)12(17)9-3-5-10(14)6-4-9/h3-6H,14H2,1-2H3

Standard InChI Key:  WKYIUYNBWTZHOU-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: 249.70

Molecular Weight (Monoisotopic): 249.0669

AlogP: 2.42

#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: 2.43

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.53

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