| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA143544
Max Phase: Preclinical
Molecular Formula: C11H12N2O5S
Molecular Weight: 284.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)ON1C(=O)c2ccc(N)cc2C1=O
Standard InChI: InChI=1S/C11H12N2O5S/c1-6(2)19(16,17)18-13-10(14)8-4-3-7(12)5-9(8)11(13)15/h3-6H,12H2,1-2H3
Standard InChI Key: QXEHCZJISUTFLD-UHFFFAOYSA-N
Associated Targets(Human)
ELANE Tclin Leukocyte elastase (8173 Activities)
Associated Targets(non-human)
L1210 (27553 Activities)
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Alpha-chymotrypsin (819 Activities)
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CELA2A Elastase 2A (403 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 |
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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: 284.29 | Molecular Weight (Monoisotopic): 284.0467 | AlogP: 0.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.62 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.64 | Np Likeness Score: -0.44 |
References
| 1. Kerrigan JE, Shirley JJ. (1996) 2-[(Alkylsulfonyl)oxy]-6-substituted-1H-isoindole-1,3(2H)-dione mechanism-based inhibitors of human leukocyte elastase, 6 (4): [10.1016/0960-894X(96)00038-8] |
| 2. Chan CL, Lien EJ, Tokes ZA.. (1987) Synthesis, biological evaluation, and quantitative structure-activity relationship analysis of 2-hydroxy-1H-isoindolediones as new cytostatic agents., 30 (3): [PMID:3820223] [10.1021/jm00386a012] |
Source
Source(1):