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ID: ALA5196053
Max Phase: Preclinical
Molecular Formula: C20H19N3O2
Molecular Weight: 333.39
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
Standard InChI: InChI=1S/C20H19N3O2/c24-19(22-16-6-2-1-3-7-16)20-15-9-8-13(11-15)17(20)18(23-25-20)14-5-4-10-21-12-14/h1-7,10,12-13,15,17H,8-9,11H2,(H,22,24)/t13-,15+,17-,20-/m1/s1
Standard InChI Key: QDORZDUKJUVVTR-YBLQJDFOSA-N
Associated Targets(Human)
Cytochrome P450 11B2 2325 Activities
Cytochrome P450 11B1 1750 Activities
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Molecule Features
| 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 |
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: 333.39 | Molecular Weight (Monoisotopic): 333.1477 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.63 | CX Basic pKa: 4.21 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.94 | Np Likeness Score: -0.13 |
References
| 1. Yin L, Pan Y, Xue Y, Chen X, You T, Huang J, Xu Q, Hu Q.. (2022) Design, Synthesis, and Biological Evaluations of Pyridyl 4,5,6,7-Tetrahydro-4,7-Methanobenzo[d]isoxazoles as Potent and Selective Inhibitors of 11β-Hydroxylase., 65 (17.0): [PMID:35975976] [10.1021/acs.jmedchem.2c01037] |
Source
Source(1):