| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA26032
Max Phase: Preclinical
Molecular Formula: C6H13NO2S
Molecular Weight: 163.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](CCS)CCC(=O)O
Standard InChI: InChI=1S/C6H13NO2S/c7-5(3-4-10)1-2-6(8)9/h5,10H,1-4,7H2,(H,8,9)/t5-/m0/s1
Standard InChI Key: DFPUJJXWKDCNBL-YFKPBYRVSA-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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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: 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: 4.54 | CX Basic pKa: 10.67 | CX LogP: -2.20 | CX LogD: -2.20 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.52 | Np Likeness Score: 0.97 |
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] |
Source
Source(1):