| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5195876
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
Standard InChI: InChI=1S/C21H21N3O2/c1-13-5-2-3-7-17(13)23-20(25)21-16-9-8-14(11-16)18(21)19(24-26-21)15-6-4-10-22-12-15/h2-7,10,12,14,16,18H,8-9,11H2,1H3,(H,23,25)/t14-,16+,18-,21-/m1/s1
Standard InChI Key: XRNHAKBGQSAPJY-HRWHDRTOSA-N
Associated Targets(Human)
Cytochrome P450 11B2 2325 Activities
Cytochrome P450 11B1 1750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 3.55 | #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: 12.74 | CX Basic pKa: 4.21 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.92 | Np Likeness Score: -0.33 |
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):