ID: ALA117415
Chembl Id: CHEMBL117415
PubChem CID: 44343445
Max Phase: Preclinical
Molecular Formula: C4H10NNaOS2
Molecular Weight: 153.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(CS)CCS[O-].[Na+]
Standard InChI: InChI=1S/C4H11NOS2.Na/c5-4(3-7)1-2-8-6;/h4,6-7H,1-3,5H2;/q;+1/p-1
Standard InChI Key: FRLCDRZWFLPQRE-UHFFFAOYSA-M
| 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: 153.27 | Molecular Weight (Monoisotopic): 153.0282 | AlogP: 0.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.39 | CX Basic pKa: 10.37 | CX LogP: -0.04 | CX LogD: -1.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.41 | Np Likeness Score: 0.58 |
| 1. Martin L, Cornille F, Coric P, Roques BP, Fournié-Zaluski MC.. (1998) Beta-amino-thiols inhibit the zinc metallopeptidase activity of tetanus toxin light chain., 41 (18): [PMID:9719598] [10.1021/jm981015z] |
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