ID: ALA2272770

Max Phase: Preclinical

Molecular Formula: C19H16N2O

Molecular Weight: 288.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1[nH]nc2c1C(c1ccccc1)CC(c1ccccc1)=C2

Standard InChI:  InChI=1S/C19H16N2O/c22-19-18-16(14-9-5-2-6-10-14)11-15(12-17(18)20-21-19)13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H2,20,21,22)

Standard InChI Key:  AFMNCSOQJIGRBM-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: 288.35

Molecular Weight (Monoisotopic): 288.1263

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa: 2.80

CX LogP: 4.06

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 0.07

References

1. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

Source

Source(1):

• Scientific Literature