N-(4-(3,5-dimethoxystyryl)phenyl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)acetamide

ID: ALA5272954

Chembl Id: CHEMBL5272954

Max Phase: Preclinical

Molecular Formula: C29H29N3O7S

Molecular Weight: 563.63

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C29H29N3O7S/c1-34-22-12-19(13-23(16-22)35-2)7-6-18-8-10-21(11-9-18)30-26(33)17-40-29-32-31-28(39-29)20-14-24(36-3)27(38-5)25(15-20)37-4/h6-16H,17H2,1-5H3,(H,30,33)/b7-6+

Standard InChI Key:  KQZVDGVXLANYHX-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA5272954

   ---

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

Calculated Properties

Molecular Weight: 563.63

Molecular Weight (Monoisotopic): 563.1726

AlogP: 5.68

#Rotatable Bonds: 12

Polar Surface Area: 114.17

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.06

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