ID: ALA2263410
Max Phase: Preclinical
Molecular Formula: C18H13Cl2NO3S2
Molecular Weight: 426.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc(OCCOc2ccc(Cl)cc2Cl)cc1
Standard InChI: InChI=1S/C18H13Cl2NO3S2/c19-12-3-6-15(14(20)10-12)24-8-7-23-13-4-1-11(2-5-13)9-16-17(22)21-18(25)26-16/h1-6,9-10H,7-8H2,(H,21,22,25)/b16-9-
Standard InChI Key: OYQODRPHKDMRFX-SXGWCWSVSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 426.35 | Molecular Weight (Monoisotopic): 424.9714 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.56 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -1.63 |
| 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] |
Source(1):
