ID: ALA4856971
Max Phase: Preclinical
Molecular Formula: C15H10ClNO5S
Molecular Weight: 351.77
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(OCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1Cl
Standard InChI: InChI=1S/C15H10ClNO5S/c16-12-7-3-1-5-10(12)15(19)22-9-17-14(18)11-6-2-4-8-13(11)23(17,20)21/h1-8H,9H2
Standard InChI Key: SVFQFTUMOZPJGL-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: 351.77 | Molecular Weight (Monoisotopic): 350.9968 | AlogP: 2.30 | #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: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -1.44 |
| 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] |
Source(1):
