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ID: ALA344191
Max Phase: Preclinical
Molecular Formula: C11H11NO5S
Molecular Weight: 269.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)S(=O)(=O)ON1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C11H11NO5S/c1-7(2)18(15,16)17-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3
Standard InChI Key: PUOOSNAMLXYGGR-UHFFFAOYSA-N
Associated Targets(Human)
ELANE Tclin Leukocyte elastase (8173 Activities)
PARL Tchem Presenilins-associated rhomboid-like protein, mitochondrial (56 Activities)
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Associated Targets(non-human)
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: 269.28 | Molecular Weight (Monoisotopic): 269.0358 | AlogP: 0.95 | #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: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: -0.43 |
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. Parsons WH, Rutland NT, Crainic JA, Cardozo JM, Chow AS, Andrews CL, Sheehan BK.. (2021) Development of succinimide-based inhibitors for the mitochondrial rhomboid protease PARL., 49 [PMID:34311087] [10.1016/j.bmcl.2021.128290] |
Source
Source(1):