ID: ALA5208644
Chembl Id: CHEMBL5208644
PubChem CID: 168296348
Max Phase: Preclinical
Molecular Formula: C16H16F3NO2S
Molecular Weight: 343.37
Associated Items:
Canonical SMILES: CC(C)(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
Standard InChI: InChI=1S/C16H16F3NO2S/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(11-9-13)20-23(21,22)16(17,18)19/h3-11,20H,1-2H3
Standard InChI Key: KIHPBFYSAWGQEL-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: | 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: 343.37 | Molecular Weight (Monoisotopic): 343.0854 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.17 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 5.13 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -0.90 |
| 1. Iijima T, Katoh M, Takedomi K, Yamamoto Y, Akatsuka H, Shirata N, Nishi A, Takakuwa M, Watanabe Y, Munakata H, Koyama N, Ikeda T, Iguchi T, Kato H, Kikkawa K, Kawaguchi T.. (2022) Discovery of Apararenone (MT-3995) as a Highly Selective, Potent, and Novel Nonsteroidal Mineralocorticoid Receptor Antagonist., 65 (12.0): [PMID:35652647] [10.1021/acs.jmedchem.2c00402] |
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