ID: ALA2272755

Max Phase: Preclinical

Molecular Formula: C21H20N2O3

Molecular Weight: 348.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccccc3)=Cc3n[nH]c(O)c32)cc1OC

Standard InChI:  InChI=1S/C21H20N2O3/c1-25-18-9-8-14(12-19(18)26-2)16-10-15(13-6-4-3-5-7-13)11-17-20(16)21(24)23-22-17/h3-9,11-12,16H,10H2,1-2H3,(H2,22,23,24)

Standard InChI Key:  PYHNFNNRLIMZOF-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: 348.40

Molecular Weight (Monoisotopic): 348.1474

AlogP: 4.21

#Rotatable Bonds: 4

Polar Surface Area: 67.37

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa: 2.80

CX LogP: 3.75

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: 0.11

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