ID: ALA4854450
Max Phase: Preclinical
Molecular Formula: C10H8N2O6S
Molecular Weight: 284.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCC(=O)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C10H8N2O6S/c13-9-5-6-10(14)11(9)19(17,18)8-3-1-7(2-4-8)12(15)16/h1-4H,5-6H2
Standard InChI Key: FUUHKWWRHZIUGB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.25 | Molecular Weight (Monoisotopic): 284.0103 | AlogP: 0.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.54 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -1.37 |
| 1. 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] |
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