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ID: ALA3287187
Max Phase: Preclinical
Molecular Formula: C21H18N2O
Molecular Weight: 314.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCc2cc(-c3cncc(-c4ccccc4)c3)ccc21
Standard InChI: InChI=1S/C21H18N2O/c1-15(24)23-10-9-18-11-17(7-8-21(18)23)20-12-19(13-22-14-20)16-5-3-2-4-6-16/h2-8,11-14H,9-10H2,1H3
Standard InChI Key: TYNPACDMWSEFPX-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 11B2 2325 Activities
Cytochrome P450 11B1 1750 Activities
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Cytochrome P450 17A1 3627 Activities
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Cytochrome P450 19A1 6099 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 314.39 | Molecular Weight (Monoisotopic): 314.1419 | AlogP: 4.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.34 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.71 | Np Likeness Score: -1.06 |
References
| 1. Yin L, Hu Q, Emmerich J, Lo MM, Metzger E, Ali A, Hartmann RW.. (2014) Novel pyridyl- or isoquinolinyl-substituted indolines and indoles as potent and selective aldosterone synthase inhibitors., 57 (12): [PMID:24899257] [10.1021/jm500140c] |
Source
Source(1):