ID: ALA2419904

Max Phase: Preclinical

Molecular Formula: C20H17NO3S

Molecular Weight: 351.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(N)cc3O)s2)cc1

Standard InChI:  InChI=1S/C20H17NO3S/c1-24-15-5-2-13(3-6-15)20-11-8-16(25-20)7-10-18(22)17-9-4-14(21)12-19(17)23/h2-12,23H,21H2,1H3/b10-7+

Standard InChI Key:  QORMSXMBHJLFRA-JXMROGBWSA-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: 351.43

Molecular Weight (Monoisotopic): 351.0929

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 72.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa: 2.84

CX LogP: 4.81

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -0.45

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. 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