ID: ALA27010
Chembl Id: CHEMBL27010
Cas Number: 1248942-53-1
PubChem CID: 13633258
Max Phase: Preclinical
Molecular Formula: C6H12O2S
Molecular Weight: 148.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(S)C(=O)O
Standard InChI: InChI=1S/C6H12O2S/c1-4(2)3-5(9)6(7)8/h4-5,9H,3H2,1-2H3,(H,7,8)
Standard InChI Key: VOKMUKPTVFXIMU-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: 148.23 | Molecular Weight (Monoisotopic): 148.0558 | AlogP: 1.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.68 | CX Basic pKa: ┄ | CX LogP: 1.83 | CX LogD: -0.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.59 | Np Likeness Score: 0.28 |
| 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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