| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA97740
Max Phase: Preclinical
Molecular Formula: C12H14O3
Molecular Weight: 206.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)[C@@H]1CO1
Standard InChI: InChI=1S/C12H14O3/c1-14-12(13)10(11-8-15-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11-/m0/s1
Standard InChI Key: JLQDDBTZSAHWHO-QWRGUYRKSA-N
Associated Targets(Human)
Beta-chymotrypsin 261 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: 206.24 | Molecular Weight (Monoisotopic): 206.0943 | AlogP: 1.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: 0.66 |
References
| 1. Kim DH, Li Z, Lee SS. (1996) Peptidyl epoxides as inhibitors of -chymotrypsin: Remarkable change from irreversible to reversible competitive inhibitor as a consequence of the improvement of binding affinity, 6 (23): [10.1016/S0960-894X(96)00536-7] |
Source
Source(1):