ID: ALA2216816

Max Phase: Preclinical

Molecular Formula: C36H32N2O9S2

Molecular Weight: 700.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2cccc(C3SC(CC(=O)O)C(=O)N3c3cccc(O)c3)c2)cc1C1SC(CC(=O)O)C(=O)N1c1cccc(O)c1

Standard InChI:  InChI=1S/C36H32N2O9S2/c1-47-28-12-11-21(15-27(28)36-38(24-8-4-10-26(40)17-24)34(46)30(49-36)19-32(43)44)13-20-5-2-6-22(14-20)35-37(23-7-3-9-25(39)16-23)33(45)29(48-35)18-31(41)42/h2-12,14-17,29-30,35-36,39-40H,13,18-19H2,1H3,(H,41,42)(H,43,44)

Standard InChI Key:  ZTBRMQPDWLUANU-UHFFFAOYSA-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: 700.79

Molecular Weight (Monoisotopic): 700.1549

AlogP: 5.94

#Rotatable Bonds: 11

Polar Surface Area: 164.91

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa:

CX LogP: 5.57

CX LogD: -0.84

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: 0.00

References

1. Jain AK, Vaidya A, Ravichandran V, Kashaw SK, Agrawal RK..  (2012)  Recent developments and biological activities of thiazolidinone derivatives: a review.,  20  (11): [PMID:22546204] [10.1016/j.bmc.2012.03.069]

Source

Source(1):

• Scientific Literature