| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA27519
Max Phase: Preclinical
Molecular Formula: C10H19NO2S
Molecular Weight: 217.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CS)CC1CCCC(C(=O)O)C1
Standard InChI: InChI=1S/C10H19NO2S/c11-9(6-14)5-7-2-1-3-8(4-7)10(12)13/h7-9,14H,1-6,11H2,(H,12,13)
Standard InChI Key: GDMKFHSYTVRKHD-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: 217.33 | Molecular Weight (Monoisotopic): 217.1136 | AlogP: 1.52 | #Rotatable Bonds: 4 |
| 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: 4.55 | CX Basic pKa: 10.56 | CX LogP: -0.72 | CX LogD: -0.72 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: 0.68 |
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] |
| 3. Anne C, Turcaud S, Quancard J, Teffo F, Meudal H, Fournié-Zaluski MC, Roques BP.. (2003) Development of potent inhibitors of botulinum neurotoxin type B., 46 (22): [PMID:14561084] [10.1021/jm0300680] |
Source
Source(1):