ID: ALA2272762

Max Phase: Preclinical

Molecular Formula: C22H22N2O4

Molecular Weight: 378.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=Cc3n[nH]c(O)c3C(c3ccc(OC)c(OC)c3)C2)cc1

Standard InChI:  InChI=1S/C22H22N2O4/c1-26-16-7-4-13(5-8-16)15-10-17(21-18(11-15)23-24-22(21)25)14-6-9-19(27-2)20(12-14)28-3/h4-9,11-12,17H,10H2,1-3H3,(H2,23,24,25)

Standard InChI Key:  KEMXYDIFFFYKMK-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: 378.43

Molecular Weight (Monoisotopic): 378.1580

AlogP: 4.22

#Rotatable Bonds: 5

Polar Surface Area: 76.60

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa: 2.80

CX LogP: 3.59

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: 0.10

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