| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165531
Max Phase: Preclinical
Molecular Formula: C12H14O2S
Molecular Weight: 222.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](CCc1ccccc1)[C@@H]1CS1
Standard InChI: InChI=1S/C12H14O2S/c13-12(14)10(11-8-15-11)7-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11-/m0/s1
Standard InChI Key: JKWUBDZESHMAKZ-QWRGUYRKSA-N
Associated Targets(non-human)
Carboxypeptidase A1 174 Activities
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: 222.31 | Molecular Weight (Monoisotopic): 222.0715 | AlogP: 2.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.57 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: 0.40 |
References
| 1. Testero SA, Granados C, Fernández D, Gallego P, Covaleda G, Reverter D, Vendrell J, Avilés FX, Pallarès I, Mobashery S.. (2017) Discovery of Mechanism-Based Inactivators for Human Pancreatic Carboxypeptidase A from a Focused Synthetic Library., 8 (10): [PMID:29057062] [10.1021/acsmedchemlett.7b00346] |
Source
Source(1):