[3-(4-Bromophenyl)oxiran-2-yl](3-methoxyphenyl)methanone

ID: ALA4068970

Chembl Id: CHEMBL4068970

PubChem CID: 132499591

Max Phase: Preclinical

Molecular Formula: C16H13BrO3

Molecular Weight: 333.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)C2OC2c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C16H13BrO3/c1-19-13-8-4-10(5-9-13)14(18)16-15(20-16)11-2-6-12(17)7-3-11/h2-9,15-16H,1H3

Standard InChI Key:  YEWDTIXPXWTRFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4068970

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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

Calculated Properties

Molecular Weight: 333.18

Molecular Weight (Monoisotopic): 332.0048

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.01

References

1. El-Meligie S, Taher AT, Kamal AM, Youssef A..  (2017)  Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds.,  126  [PMID:27744186] [10.1016/j.ejmech.2016.09.099]

Source

Source(1):

• Scientific Literature