ID: ALA2419923

Max Phase: Preclinical

Molecular Formula: C21H14O3

Molecular Weight: 314.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccc(-c3ccccc3)cc2)oc2cc(O)ccc12

Standard InChI:  InChI=1S/C21H14O3/c22-17-10-11-18-19(23)13-20(24-21(18)12-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,22H

Standard InChI Key:  MJBRZBKZOVAHSO-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: 314.34

Molecular Weight (Monoisotopic): 314.0943

AlogP: 4.83

#Rotatable Bonds: 2

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.51

CX Basic pKa:

CX LogP: 4.31

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: 0.51

References

1. Hu Y, Yang Y, Yu Y, Wen G, Shang N, Zhuang W, Lu D, Zhou B, Liang B, Yue X, Li F, Du J, Bu X..  (2013)  Synthesis and identification of new flavonoids targeting liver X receptor β involved pathway as potential facilitators of Aβ clearance with reduced lipid accumulation.,  56  (15): [PMID:23844653] [10.1021/jm301913k]

2. Šmelcerović A, Tomović K, Šmelcerović Ž, Petronijević Ž, Kocić G, Tomašič T, Jakopin Ž, Anderluh M..  (2017)  Xanthine oxidase inhibitors beyond allopurinol and febuxostat; an overview and selection of potential leads based on in silico calculated physico-chemical properties, predicted pharmacokinetics and toxicity.,  135  [PMID:28478180] [10.1016/j.ejmech.2017.04.031]

3. Chen M, Yang F, Kang J, Gan H, Lai X, Gao Y..  (2018)  Discovery of molecular mechanism of a clinical herbal formula upregulating serum HDL-c levels in treatment of metabolic syndrome by in vivo and computational studies.,  28  (2): [PMID:29196136] [10.1016/j.bmcl.2017.11.033]

Source

Source(1):

• Scientific Literature