ID: ALA1276782

Max Phase: Preclinical

Molecular Formula: C26H19ClN4O4S3

Molecular Weight: 583.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C2\SC(=S)N(Nc3nc4ccccc4s3)C2=O)cc1

Standard InChI:  InChI=1S/C26H19ClN4O4S3/c1-34-18-9-7-17(8-10-18)28-23(32)14-35-20-11-6-16(27)12-15(20)13-22-24(33)31(26(36)38-22)30-25-29-19-4-2-3-5-21(19)37-25/h2-13H,14H2,1H3,(H,28,32)(H,29,30)/b22-13-

Standard InChI Key:  FLAKQJCECQXMAY-XKZIYDEJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 583.12

Molecular Weight (Monoisotopic): 582.0257

AlogP: 6.20

#Rotatable Bonds: 8

Polar Surface Area: 92.79

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.69

CX Basic pKa: 2.77

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -2.26

References

1. Havrylyuk D, Mosula L, Zimenkovsky B, Vasylenko O, Gzella A, Lesyk R..  (2010)  Synthesis and anticancer activity evaluation of 4-thiazolidinones containing benzothiazole moiety.,  45  (11): [PMID:20810193] [10.1016/j.ejmech.2010.08.008]

2. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V..  (2014)  Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds.,  22  (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046]

Source

Source(1):

• Scientific Literature