| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA173129
Max Phase: Preclinical
Molecular Formula: C13H13NO4
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1C(=O)C(=O)c2ccccc21
Standard InChI: InChI=1S/C13H13NO4/c1-13(2,3)18-12(17)14-9-7-5-4-6-8(9)10(15)11(14)16/h4-7H,1-3H3
Standard InChI Key: ASIDXWXJMMEZHR-UHFFFAOYSA-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: 247.25 | Molecular Weight (Monoisotopic): 247.0845 | AlogP: 2.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 63.68 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -0.34 |
References
| 1. Iyer RA, Hanna PE. (1995) N-(carbobenzyloxy)isatin: A slow binding -keto lactam inhibitor of -chymotrypsin, 5 (1): [10.1016/0960-894X(94)00464-Q] |
Source
Source(1):