ID: ALA2272766

Max Phase: Preclinical

Molecular Formula: C20H16Cl2N2O2

Molecular Weight: 387.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=Cc3n[nH]c(O)c32)cc1

Standard InChI:  InChI=1S/C20H16Cl2N2O2/c1-26-14-5-2-11(3-6-14)15-8-13(10-18-19(15)20(25)24-23-18)12-4-7-16(21)17(22)9-12/h2-7,9-10,15H,8H2,1H3,(H2,23,24,25)

Standard InChI Key:  BXQDYMQTLXKCAO-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: 387.27

Molecular Weight (Monoisotopic): 386.0589

AlogP: 5.51

#Rotatable Bonds: 3

Polar Surface Area: 58.14

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.22

CX Basic pKa: 2.80

CX LogP: 5.11

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.25

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