ID: ALA4796336

Max Phase: Preclinical

Molecular Formula: C20H15N3O4S2

Molecular Weight: 425.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc2sc(NC(=O)COc3ccc(/C=C4\SC(=O)NC4=O)cc3)nc12

Standard InChI:  InChI=1S/C20H15N3O4S2/c1-11-3-2-4-14-17(11)22-19(28-14)21-16(24)10-27-13-7-5-12(6-8-13)9-15-18(25)23-20(26)29-15/h2-9H,10H2,1H3,(H,21,22,24)(H,23,25,26)/b15-9-

Standard InChI Key:  ODUMFGAXJVJOJL-DHDCSXOGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 425.49

Molecular Weight (Monoisotopic): 425.0504

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 97.39

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.19

CX Basic pKa:

CX LogP: 3.94

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -2.21

References

1. Joshi H,Patil V,Tilekar K,Upadhyay N,Gota V,Ramaa CS.  (2020)  Benzylidene thiazolidinediones: Synthesis, in vitro investigations of antiproliferative mechanisms and in vivo efficacy determination in combination with Imatinib.,  30  (23.0): [PMID:32961322] [10.1016/j.bmcl.2020.127561]

Source

Source(1):

• Scientific Literature