ID: ALA2272754

Max Phase: Preclinical

Molecular Formula: C21H19FO3

Molecular Weight: 338.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1C(=O)C=C(c2ccc(F)cc2)CC1c1ccccc1

Standard InChI:  InChI=1S/C21H19FO3/c1-2-25-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(22)11-9-14/h3-11,13,18,20H,2,12H2,1H3

Standard InChI Key:  QWIIFQFGVSOWJH-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: 338.38

Molecular Weight (Monoisotopic): 338.1318

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa:

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.33

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