ID: ALA4291589

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O

Molecular Weight: 260.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Cl

Standard InChI:  InChI=1S/C14H13ClN2O/c1-10-14(15)11(2)17(16-10)13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3/b9-8+

Standard InChI Key:  ZQFLVBLKQSPDOE-CMDGGOBGSA-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: 260.72

Molecular Weight (Monoisotopic): 260.0716

AlogP: 3.51

#Rotatable Bonds: 2

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.00

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