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ID: ALA4097298
Max Phase: Preclinical
Molecular Formula: C16H14N2O2
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cncc(Cc2cc(-c3ccccc3)no2)c1
Standard InChI: InChI=1S/C16H14N2O2/c1-19-15-8-12(10-17-11-15)7-14-9-16(18-20-14)13-5-3-2-4-6-13/h2-6,8-11H,7H2,1H3
Standard InChI Key: RHNYFVBEYUTJIM-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Aryl hydrocarbon receptor 1071 Activities
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HEK293 82097 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 19A1 6099 Activities
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Cytochrome P450 17A1 3627 Activities
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Liver 3974 Activities
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Cytochrome P450 11B1 1750 Activities
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Cytochrome P450 11B2 2325 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Plasma 10718 Activities
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Salmonella typhimurium 15756 Activities
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Liver 4264 Activities
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Cytochrome P450 11B1 49 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: 266.30 | Molecular Weight (Monoisotopic): 266.1055 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.95 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.96 |
References
| 1. Emmerich J, van Koppen CJ, Burkhart JL, Hu Q, Siebenbürger L, Boerger C, Scheuer C, Laschke MW, Menger MD, Hartmann RW.. (2017) Lead Optimization Generates CYP11B1 Inhibitors of Pyridylmethyl Isoxazole Type with Improved Pharmacological Profile for the Treatment of Cushing's Disease., 60 (12): [PMID:28570067] [10.1021/acs.jmedchem.7b00437] |
Source
Source(1):