ID: ALA4762532
Max Phase: Preclinical
Molecular Formula: C19H12N2O7S2
Molecular Weight: 444.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3C(=O)c4ccccc4S3(=O)=O)cc2)S1
Standard InChI: InChI=1S/C19H12N2O7S2/c22-16(21-18(24)13-3-1-2-4-15(13)30(21,26)27)10-28-12-7-5-11(6-8-12)9-14-17(23)20-19(25)29-14/h1-9H,10H2,(H,20,23,25)/b14-9-
Standard InChI Key: WYOFBYLBNYHOQF-ZROIWOOFSA-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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 444.45 | Molecular Weight (Monoisotopic): 444.0086 | AlogP: 1.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 126.92 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 1.83 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -1.26 |
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):