| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA141067
Max Phase: Preclinical
Molecular Formula: C16H13NO5S
Molecular Weight: 331.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C)cc3C2=O)cc1
Standard InChI: InChI=1S/C16H13NO5S/c1-10-3-6-12(7-4-10)23(20,21)22-17-15(18)13-8-5-11(2)9-14(13)16(17)19/h3-9H,1-2H3
Standard InChI Key: BCECTVMOUWMKAP-UHFFFAOYSA-N
Associated Targets(Human)
ELANE Tclin Leukocyte elastase (8173 Activities)
Associated Targets(non-human)
Alpha-chymotrypsin (819 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CELA2A Elastase 2A (403 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 |
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Properties
| Molecular Weight: 331.35 | Molecular Weight (Monoisotopic): 331.0514 | AlogP: 2.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.75 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -0.73 |
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] |
Source
Source(1):