| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA84747
Max Phase: Preclinical
Molecular Formula: C17H13NO3
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15(19)10-18-14-5-3-2-4-13(14)16(20)17(18)21/h2-9H,10H2,1H3
Standard InChI Key: PJQULSIUMHBSSF-UHFFFAOYSA-N
Associated Targets(Human)
Chymotrypsin C 381 Activities
Leukocyte elastase 8173 Activities
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Plasminogen 2339 Activities
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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 |
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Properties
| Molecular Weight: 279.30 | Molecular Weight (Monoisotopic): 279.0895 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| 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: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.96 |
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):