ID: ALA4283259

Max Phase: Preclinical

Molecular Formula: C17H15BrO4

Molecular Weight: 363.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C(=O)/C=C/c2cc(Br)cc(OC)c2O)c1

Standard InChI:  InChI=1S/C17H15BrO4/c1-21-14-5-3-4-11(9-14)15(19)7-6-12-8-13(18)10-16(22-2)17(12)20/h3-10,20H,1-2H3/b7-6+

Standard InChI Key:  HQTLPGLUQVAGHT-VOTSOKGWSA-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: 363.21

Molecular Weight (Monoisotopic): 362.0154

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.93

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.18

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