ID: ALA4284994

Max Phase: Preclinical

Molecular Formula: C16H14N2O

Molecular Weight: 250.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n(C(=O)c2ccc3ccccc3c2)n1

Standard InChI:  InChI=1S/C16H14N2O/c1-11-9-12(2)18(17-11)16(19)15-8-7-13-5-3-4-6-14(13)10-15/h3-10H,1-2H3

Standard InChI Key:  XRQIAALWJHJSBJ-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: 250.30

Molecular Weight (Monoisotopic): 250.1106

AlogP: 3.34

#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: 0.58

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.59

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