ID: ALA5181002
Chembl Id: CHEMBL5181002
PubChem CID: 112988892
Max Phase: Preclinical
Molecular Formula: C20H20N2O2S
Molecular Weight: 352.46
Associated Items:
Canonical SMILES: CS(=O)(=O)Nc1ccc(N(Cc2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C20H20N2O2S/c1-25(23,24)21-18-12-14-20(15-13-18)22(19-10-6-3-7-11-19)16-17-8-4-2-5-9-17/h2-15,21H,16H2,1H3
Standard InChI Key: ZQUBXJBFLQZXKR-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 352.46 | Molecular Weight (Monoisotopic): 352.1245 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.34 | CX Basic pKa: 1.21 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.12 |
| 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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