ID: ALA2272759

Max Phase: Preclinical

Molecular Formula: C22H22N2O3

Molecular Weight: 362.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccc(C)cc3)=Cc3n[nH]c(O)c32)cc1OC

Standard InChI:  InChI=1S/C22H22N2O3/c1-13-4-6-14(7-5-13)16-10-17(21-18(11-16)23-24-22(21)25)15-8-9-19(26-2)20(12-15)27-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)

Standard InChI Key:  CNXYMVPTSUUEAO-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: 362.43

Molecular Weight (Monoisotopic): 362.1630

AlogP: 4.52

#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: 4.26

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: 0.02

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