ID: ALA2272765

Max Phase: Preclinical

Molecular Formula: C20H17ClN2O2

Molecular Weight: 352.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccc(Cl)cc3)=Cc3n[nH]c(O)c32)cc1

Standard InChI:  InChI=1S/C20H17ClN2O2/c1-25-16-8-4-13(5-9-16)17-10-14(12-2-6-15(21)7-3-12)11-18-19(17)20(24)23-22-18/h2-9,11,17H,10H2,1H3,(H2,22,23,24)

Standard InChI Key:  RPKDFBKUMHXXST-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: 352.82

Molecular Weight (Monoisotopic): 352.0979

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 58.14

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.22

CX Basic pKa: 2.80

CX LogP: 4.51

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -0.18

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