ID: ALA3260674
Chembl Id: CHEMBL3260674
PubChem CID: 90675747
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C=C/CNC(=O)c1csc(-c2cccs2)n1
Standard InChI: InChI=1S/C13H12N2O3S2/c1-18-11(16)5-2-6-14-12(17)9-8-20-13(15-9)10-4-3-7-19-10/h2-5,7-8H,6H2,1H3,(H,14,17)/b5-2+
Standard InChI Key: AOAIDNVQWHLPPM-GORDUTHDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 308.38 | Molecular Weight (Monoisotopic): 308.0289 | AlogP: 2.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.30 |
| 1. Kathman SG, Xu Z, Statsyuk AV.. (2014) A fragment-based method to discover irreversible covalent inhibitors of cysteine proteases., 57 (11): [PMID:24870364] [10.1021/jm500345q] |
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