ID: ALA5273373

Max Phase: Preclinical

Molecular Formula: C26H21F2N3O4S

Molecular Weight: 509.53

Representations

Canonical SMILES:  COc1cc(/C=C/c2ccc(NC(=O)CSc3nnc(-c4c(F)cccc4F)o3)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C26H21F2N3O4S/c1-33-19-12-17(13-20(14-19)34-2)7-6-16-8-10-18(11-9-16)29-23(32)15-36-26-31-30-25(35-26)24-21(27)4-3-5-22(24)28/h3-14H,15H2,1-2H3,(H,29,32)/b7-6+

Standard InChI Key:  JUOHBCXKGQAQSB-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: 509.53

Molecular Weight (Monoisotopic): 509.1221

AlogP: 5.93

#Rotatable Bonds: 9

Polar Surface Area: 86.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa:

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.46

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