ID: ALA4291645

Max Phase: Preclinical

Molecular Formula: C15H14N2O

Molecular Weight: 238.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1n[nH]c(C)c1Oc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C15H14N2O/c1-10-15(11(2)17-16-10)18-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,1-2H3,(H,16,17)

Standard InChI Key:  NUBRACGAHUQQPB-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: 238.29

Molecular Weight (Monoisotopic): 238.1106

AlogP: 3.97

#Rotatable Bonds: 2

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.93

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.93

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