ID: ALA4290501

Max Phase: Preclinical

Molecular Formula: C13H14N2O

Molecular Weight: 214.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n(C(=O)c2ccccc2C)n1

Standard InChI:  InChI=1S/C13H14N2O/c1-9-6-4-5-7-12(9)13(16)15-11(3)8-10(2)14-15/h4-8H,1-3H3

Standard InChI Key:  VFJINESDGVRQDM-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: 214.27

Molecular Weight (Monoisotopic): 214.1106

AlogP: 2.50

#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: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -2.03

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