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ID: ALA102006
Max Phase: Preclinical
Molecular Formula: C6H13NO2S
Molecular Weight: 163.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CS)CCCC(=O)O
Standard InChI: InChI=1S/C6H13NO2S/c7-5(4-10)2-1-3-6(8)9/h5,10H,1-4,7H2,(H,8,9)/t5-/m1/s1
Standard InChI Key: ZIPKWPPCKXBHEO-RXMQYKEDSA-N
Associated Targets(Human)
ENPEP Tchem Aminopeptidase A (70 Activities)
Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 Activities)
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tetX Tetanus toxin (50 Activities)
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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 |
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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: 163.24 | Molecular Weight (Monoisotopic): 163.0667 | AlogP: 0.50 | #Rotatable Bonds: 5 |
| 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: 4.57 | CX Basic pKa: 10.57 | CX LogP: -1.98 | CX LogD: -1.98 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.52 | Np Likeness Score: 1.03 |
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] |
| 3. Amin SA, Adhikari N, Jha T.. (2018) Design of Aminopeptidase N Inhibitors as Anti-cancer Agents., 61 (15): [PMID:29630364] [10.1021/acs.jmedchem.7b00782] |
Source
Source(1):