ID: ALA98854
Max Phase: Preclinical
Molecular Formula: C18H11NO4S
Molecular Weight: 337.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)N1S(=O)(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C18H11NO4S/c20-17-15-7-3-4-8-16(15)18(21)19(17)24(22,23)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H
Standard InChI Key: MUCGYLBRALFXNM-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: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 337.36 | Molecular Weight (Monoisotopic): 337.0409 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.52 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -0.78 |
| 1. Koide Y, Tatsui A, Hasegawa T, Murakami A, Satoh S, Yamada H, Kazayama S, Takahashi A.. (2003) Identification of a stable chymase inhibitor using a pharmacophore-Based database search., 13 (1): [PMID:12467610] [10.1016/s0960-894x(02)00853-3] |
| 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] |
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