ID: ALA3335592

Max Phase: Preclinical

Molecular Formula: C15H12O5

Molecular Weight: 272.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1O)c1cc(O)ccc1O

Standard InChI:  InChI=1S/C15H12O5/c16-10-4-6-14(19)12(7-10)13(18)5-2-9-1-3-11(17)8-15(9)20/h1-8,16-17,19-20H/b5-2+

Standard InChI Key:  NSGNPNKKTAPFEM-GORDUTHDSA-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: 272.26

Molecular Weight (Monoisotopic): 272.0685

AlogP: 2.41

#Rotatable Bonds: 3

Polar Surface Area: 97.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.61

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.39

Np Likeness Score: 0.75

References

1. Balsera B, Mulet J, Fernández-Carvajal A, de la Torre-Martínez R, Ferrer-Montiel A, Hernández-Jiménez JG, Estévez-Herrera J, Borges R, Freitas AE, López MG, García-López MT, González-Muñiz R, Pérez de Vega MJ, Valor LM, Svobodová L, Sala S, Sala F, Criado M..  (2014)  Chalcones as positive allosteric modulators of α7 nicotinic acetylcholine receptors: a new target for a privileged structure.,  86  [PMID:25232969] [10.1016/j.ejmech.2014.09.039]

Source

Source(1):

• Scientific Literature