ID: ALA188882

Max Phase: Preclinical

Molecular Formula: C13H9NO3

Molecular Weight: 227.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(-c2noc3cc(O)ccc23)cc1

Standard InChI:  InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-11-6-5-10(16)7-12(11)17-14-13/h1-7,15-16H

Standard InChI Key:  DPKXDXRRZZTHNM-UHFFFAOYSA-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: 227.22

Molecular Weight (Monoisotopic): 227.0582

AlogP: 2.91

#Rotatable Bonds: 1

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 2.78

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -0.31

References

1. Malamas MS, Manas ES, McDevitt RE, Gunawan I, Xu ZB, Collini MD, Miller CP, Dinh T, Henderson RA, Keith JC, Harris HA..  (2004)  Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.,  47  (21): [PMID:15456246] [10.1021/jm049719y]

2. Luan F, Liu HT, Ma WP, Fan BT..  (2008)  Classification of estrogen receptor-beta ligands on the basis of their binding affinities using support vector machine and linear discriminant analysis.,  43  (1): [PMID:17459530] [10.1016/j.ejmech.2007.03.002]

Source

Source(1):

• Scientific Literature