ID: ALA4288181

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O

Molecular Weight: 284.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(C(=O)c2ccc3ccccc3c2)c(C)c1Cl

Standard InChI:  InChI=1S/C16H13ClN2O/c1-10-15(17)11(2)19(18-10)16(20)14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3

Standard InChI Key:  UACABVLDFJEHQH-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: 284.75

Molecular Weight (Monoisotopic): 284.0716

AlogP: 4.00

#Rotatable Bonds: 1

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: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -1.41

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