| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA26382
Max Phase: Preclinical
Molecular Formula: C9H11NO2S
Molecular Weight: 197.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CS)c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C9H11NO2S/c10-8(5-13)6-1-3-7(4-2-6)9(11)12/h1-4,8,13H,5,10H2,(H,11,12)
Standard InChI Key: XMXYBQVLYKIFLI-UHFFFAOYSA-N
Associated Targets(Human)
ENPEP Tchem Aminopeptidase A (70 Activities)
ANPEP Tchem Aminopeptidase N (863 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
tetX Tetanus toxin (50 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 197.26 | Molecular Weight (Monoisotopic): 197.0510 | AlogP: 1.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 9.04 | CX LogP: -1.04 | CX LogD: -1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.64 | Np Likeness Score: -0.07 |
References
| 1. Chauvel EN, Coric P, Llorens-Cortès C, Wilk S, Roques BP, Fournié-Zaluski MC.. (1994) Investigation of the active site of aminopeptidase A using a series of new thiol-containing inhibitors., 37 (9): [PMID:7909847] [10.1021/jm00035a014] |
| 2. 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] |
Source
Source(1):