ID: ALA27163
Chembl Id: CHEMBL27163
PubChem CID: 44276411
Max Phase: Preclinical
Molecular Formula: C5H10O2S2
Molecular Weight: 166.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSCCC(S)C(=O)O
Standard InChI: InChI=1S/C5H10O2S2/c1-9-3-2-4(8)5(6)7/h4,8H,2-3H2,1H3,(H,6,7)
Standard InChI Key: JQFCHNQFJRJNTL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 166.27 | Molecular Weight (Monoisotopic): 166.0122 | AlogP: 1.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.48 | CX Basic pKa: ┄ | CX LogP: 1.22 | CX LogD: -1.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.61 | Np Likeness Score: -0.42 |
| 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] |
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