| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4166484
Max Phase: Preclinical
Molecular Formula: C8H12O2S
Molecular Weight: 172.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H](CC1CC1)[C@H]1CS1
Standard InChI: InChI=1S/C8H12O2S/c9-8(10)6(7-4-11-7)3-5-1-2-5/h5-7H,1-4H2,(H,9,10)/t6-,7+/m0/s1
Standard InChI Key: CJSNCJIMBNELHH-NKWVEPMBSA-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: 172.25 | Molecular Weight (Monoisotopic): 172.0558 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| 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: 4.49 | CX Basic pKa: | CX LogP: 1.54 | CX LogD: -1.28 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.65 | Np Likeness Score: 0.84 |
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):