ID: ALA5277481

Max Phase: Preclinical

Molecular Formula: C27H21F3N2O5S

Molecular Weight: 542.54

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(OC(=O)CSc3nnc(-c4cccc(C(F)(F)F)c4)o3)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C27H21F3N2O5S/c1-34-22-12-18(13-23(15-22)35-2)7-6-17-8-10-21(11-9-17)36-24(33)16-38-26-32-31-25(37-26)19-4-3-5-20(14-19)27(28,29)30/h3-15H,16H2,1-2H3/b7-6+

Standard InChI Key:  GVGXLHMKXKDIER-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: 542.54

Molecular Weight (Monoisotopic): 542.1123

AlogP: 6.64

#Rotatable Bonds: 9

Polar Surface Area: 83.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.10

Np Likeness Score: -1.20

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