ID: ALA5281338

Max Phase: Preclinical

Molecular Formula: C27H25N3O5S

Molecular Weight: 503.58

Representations

Canonical SMILES:  COc1ccc(-c2nnc(SCC(=O)Nc3ccc(/C=C/c4cc(OC)cc(OC)c4)cc3)o2)cc1

Standard InChI:  InChI=1S/C27H25N3O5S/c1-32-22-12-8-20(9-13-22)26-29-30-27(35-26)36-17-25(31)28-21-10-6-18(7-11-21)4-5-19-14-23(33-2)16-24(15-19)34-3/h4-16H,17H2,1-3H3,(H,28,31)/b5-4+

Standard InChI Key:  NHRPARWJFHYJSC-SNAWJCMRSA-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: 503.58

Molecular Weight (Monoisotopic): 503.1515

AlogP: 5.66

#Rotatable Bonds: 10

Polar Surface Area: 95.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.33

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