| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA82686
Max Phase: Preclinical
Molecular Formula: C14H15NO3
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)CN1C(=O)C(=O)c2ccccc21
Standard InChI: InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3
Standard InChI Key: GGQBSDZGSYIVQW-UHFFFAOYSA-N
Associated Targets(Human)
Chymotrypsin C 381 Activities
Leukocyte elastase 8173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasminogen 2339 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 245.28 | Molecular Weight (Monoisotopic): 245.1052 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.77 |
References
| 1. Shuttleworth SJ, Nasturica D, Gervais C, Siddiqui MA, Rando RF, Lee N.. (2000) Parallel synthesis of isatin-based serine protease inhibitors., 10 (22): [PMID:11086715] [10.1016/s0960-894x(00)00523-0] |
Source
Source(1):