ID: ALA2272756

Max Phase: Preclinical

Molecular Formula: C20H18N2O

Molecular Weight: 302.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2CC(c3ccccc3)=Cc3n[nH]c(O)c32)cc1

Standard InChI:  InChI=1S/C20H18N2O/c1-13-7-9-15(10-8-13)17-11-16(14-5-3-2-4-6-14)12-18-19(17)20(23)22-21-18/h2-10,12,17H,11H2,1H3,(H2,21,22,23)

Standard InChI Key:  ULMKRNZKXWBCOA-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: 302.38

Molecular Weight (Monoisotopic): 302.1419

AlogP: 4.50

#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: 3.22

CX Basic pKa: 2.80

CX LogP: 4.58

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.08

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