ID: ALA190743
Chembl Id: CHEMBL190743
PubChem CID: 11796320
Max Phase: Preclinical
Molecular Formula: C17H10INO2S
Molecular Weight: 419.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=O)N(Cc2cc3ccccc3s2)c2ccc(I)cc21
Standard InChI: InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
Standard InChI Key: MAYSJMBSILUGEG-UHFFFAOYSA-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: 419.24 | Molecular Weight (Monoisotopic): 418.9477 | AlogP: 4.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -1.56 |
| 1. Chen LR, Wang YC, Lin YW, Chou SY, Chen SF, Liu LT, Wu YT, Kuo CJ, Chen TS, Juang SH.. (2005) Synthesis and evaluation of isatin derivatives as effective SARS coronavirus 3CL protease inhibitors., 15 (12): [PMID:15896959] [10.1016/j.bmcl.2005.04.027] |
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