ID: ALA5275307

Max Phase: Preclinical

Molecular Formula: C27H24N2O5S

Molecular Weight: 488.57

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4ccc(C)cc4)o3)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C27H24N2O5S/c1-18-4-10-21(11-5-18)26-28-29-27(34-26)35-17-25(30)33-22-12-8-19(9-13-22)6-7-20-14-23(31-2)16-24(15-20)32-3/h4-16H,17H2,1-3H3/b7-6+

Standard InChI Key:  LQSOFPGQPTXZIF-VOTSOKGWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 488.57

Molecular Weight (Monoisotopic): 488.1406

AlogP: 5.93

#Rotatable Bonds: 9

Polar Surface Area: 83.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: -1.02

References

1. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source

Source(1):

• Scientific Literature