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ID: ALA3397600
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COc2cc(-c3cncc4ccccc34)ccc2N1
Standard InChI: InChI=1S/C17H12N2O2/c20-17-10-21-16-7-11(5-6-15(16)19-17)14-9-18-8-12-3-1-2-4-13(12)14/h1-9H,10H2,(H,19,20)
Standard InChI Key: ICCFZOCCGFQBGT-UHFFFAOYSA-N
Associated Targets(Human)
CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
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CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)
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CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
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Associated Targets(non-human)
Cyp11b2 Cytochrome P450 11B2 (46 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
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Mechanisms of Action
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Properties
| Molecular Weight: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 3.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 4.90 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.61 |
References
| 1. Grombein CM, Hu Q, Rau S, Zimmer C, Hartmann RW.. (2015) Heteroatom insertion into 3,4-dihydro-1H-quinolin-2-ones leads to potent and selective inhibitors of human and rat aldosterone synthase., 90 [PMID:25528333] [10.1016/j.ejmech.2014.12.022] |
Source
Source(1):