ID: ALA2272751

Max Phase: Preclinical

Molecular Formula: C22H20Cl2O4

Molecular Weight: 419.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1C(=O)C=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(OC)cc1

Standard InChI:  InChI=1S/C22H20Cl2O4/c1-3-28-22(26)21-17(13-4-7-16(27-2)8-5-13)10-15(12-20(21)25)14-6-9-18(23)19(24)11-14/h4-9,11-12,17,21H,3,10H2,1-2H3

Standard InChI Key:  FPKSKDXGGMQRIV-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: 419.30

Molecular Weight (Monoisotopic): 418.0739

AlogP: 5.32

#Rotatable Bonds: 5

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.50

CX Basic pKa:

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.29

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