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ID: ALA4781378
Max Phase: Preclinical
Molecular Formula: C18H13N3O6S
Molecular Weight: 399.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H13N3O6S/c22-16(19-12-3-5-13(6-4-12)21(25)26)10-27-14-7-1-11(2-8-14)9-15-17(23)20-18(24)28-15/h1-9H,10H2,(H,19,22)(H,20,23,24)/b15-9-
Standard InChI Key: CGFXKUHDOBLVOB-DHDCSXOGSA-N
Associated Targets(Human)
HOP-62 47048 Activities
PC-3 62116 Activities
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MCF7 126967 Activities
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K562 73714 Activities
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KB 17409 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 399.38 | Molecular Weight (Monoisotopic): 399.0525 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.64 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.86 |
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):