ID: ALA5278953

Max Phase: Preclinical

Molecular Formula: C26H22FN3O4S

Molecular Weight: 491.54

Representations

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

Standard InChI:  InChI=1S/C26H22FN3O4S/c1-32-22-13-18(14-23(15-22)33-2)4-3-17-5-11-21(12-6-17)28-24(31)16-35-26-30-29-25(34-26)19-7-9-20(27)10-8-19/h3-15H,16H2,1-2H3,(H,28,31)/b4-3+

Standard InChI Key:  PFMPAHDZAXUXEF-ONEGZZNKSA-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: 491.54

Molecular Weight (Monoisotopic): 491.1315

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.59

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