| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1159812
Max Phase: Preclinical
Molecular Formula: C5H13NS2
Molecular Weight: 151.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCC(N)CS
Standard InChI: InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3
Standard InChI Key: NSPBTQHSHXESOT-UHFFFAOYSA-N
Associated Targets(Human)
Aminopeptidase N 863 Activities
Aminopeptidase A 70 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Aminopeptidase N 1645 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aminopeptidase B 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 151.30 | Molecular Weight (Monoisotopic): 151.0489 | AlogP: 1.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 10.55 | CX LogP: 0.67 | CX LogD: -1.20 |
| Aromatic Rings: 0 | Heavy Atoms: 8 | QED Weighted: 0.59 | Np Likeness Score: -0.46 |
References
| 1. Fournié-Zaluski MC, Coric P, Turcaud S, Bruetschy L, Lucas E, Noble F, Roques BP.. (1992) Potent and systemically active aminopeptidase N inhibitors designed from active-site investigation., 35 (7): [PMID:1348542] [10.1021/jm00085a013] |
| 2. 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):