ID: ALA5281646

Max Phase: Preclinical

Molecular Formula: C15H11BrO3

Molecular Weight: 319.15

Representations

Canonical SMILES:  COc1ccc2c(c1)C/C(=C\c1ccc(Br)o1)C2=O

Standard InChI:  InChI=1S/C15H11BrO3/c1-18-11-2-4-13-9(7-11)6-10(15(13)17)8-12-3-5-14(16)19-12/h2-5,7-8H,6H2,1H3/b10-8+

Standard InChI Key:  UJKXUNOFSDTDGU-CSKARUKUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 319.15

Molecular Weight (Monoisotopic): 317.9892

AlogP: 3.87

#Rotatable Bonds: 2

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: -0.71

References

1. Guglielmi P, Mathew B, Secci D, Carradori S..  (2020)  Chalcones: Unearthing their therapeutic possibility as monoamine oxidase B inhibitors.,  205  [PMID:32920430] [10.1016/j.ejmech.2020.112650]

2. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R..  (2022)  Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives.,  65  (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150]

Source

Source(1):

• Scientific Literature