| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA100140
Max Phase: Preclinical
Molecular Formula: C7H15NO2S
Molecular Weight: 177.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CS)CCCCC(=O)O
Standard InChI: InChI=1S/C7H15NO2S/c8-6(5-11)3-1-2-4-7(9)10/h6,11H,1-5,8H2,(H,9,10)
Standard InChI Key: BNHMPHAWYKRSIF-UHFFFAOYSA-N
Associated Targets(Human)
ENPEP Tchem Aminopeptidase A (70 Activities)
Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 177.27 | Molecular Weight (Monoisotopic): 177.0823 | AlogP: 0.89 | #Rotatable Bonds: 6 |
| 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: 4.63 | CX Basic pKa: 10.57 | CX LogP: -1.53 | CX LogD: -1.53 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.42 | Np Likeness Score: 0.95 |
References
| 1. Chauvel EN, Llorens-Cortès C, Coric P, Wilk S, Roques BP, Fournié-Zaluski MC.. (1994) Differential inhibition of aminopeptidase A and aminopeptidase N by new beta-amino thiols., 37 (18): [PMID:7915326] [10.1021/jm00044a016] |
| 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):