ID: ALA4284851

Max Phase: Preclinical

Molecular Formula: C17H15BrO3

Molecular Weight: 347.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Br)cc(/C=C/C(=O)c2ccc(C)cc2)c1O

Standard InChI:  InChI=1S/C17H15BrO3/c1-11-3-5-12(6-4-11)15(19)8-7-13-9-14(18)10-16(21-2)17(13)20/h3-10,20H,1-2H3/b8-7+

Standard InChI Key:  BLKWIQZOJLHXPH-BQYQJAHWSA-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: 347.21

Molecular Weight (Monoisotopic): 346.0205

AlogP: 4.37

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.93

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.12

References

1. Pontes O, Costa M, Santos F, Sampaio-Marques B, Dias T, Ludovico P, Baltazar F, Proença F..  (2018)  Exploitation of new chalcones and 4H-chromenes as agents for cancer treatment.,  157  [PMID:30081238] [10.1016/j.ejmech.2018.07.058]

Source

Source(1):

• Scientific Literature