ID: ALA4855230
Max Phase: Preclinical
Molecular Formula: C16H13NO5S
Molecular Weight: 331.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCC(=O)N1OS(=O)(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C16H13NO5S/c18-15-10-11-16(19)17(15)22-23(20,21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2
Standard InChI Key: MNBBOLNLMNXWFK-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: 331.35 | Molecular Weight (Monoisotopic): 331.0514 | AlogP: 2.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.75 | Molecular Species: NEUTRAL | 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: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.56 |
| 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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