ID: ALA2263411
Max Phase: Preclinical
Molecular Formula: C18H14N2O6S
Molecular Weight: 386.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)S1
Standard InChI: InChI=1S/C18H14N2O6S/c21-17-16(27-18(22)19-17)11-12-1-5-14(6-2-12)25-9-10-26-15-7-3-13(4-8-15)20(23)24/h1-8,11H,9-10H2,(H,19,21,22)/b16-11-
Standard InChI Key: HYFPTNYHKWJBMB-WJDWOHSUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 386.39 | Molecular Weight (Monoisotopic): 386.0573 | AlogP: 3.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.77 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: -1.27 |
| 1. Prashantha Kumar BR, Santhosh Kumar S, Viral P, Wadhwani A, Vadivelan R, Satish Kumar MN, Elango K, Nanjan MJ. (2012) Novel glitazones: glucose uptake and cytotoxic activities, and structureactivity relationships, 21 (9): [10.1007/s00044-011-9792-0] |
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