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ID: ALA4112074
Max Phase: Preclinical
Molecular Formula: C20H21F3N2O
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N[C@@H]1c2cncc(-c3ccc(C(F)(F)F)cc3)c2CC[C@H]1C
Standard InChI: InChI=1S/C20H21F3N2O/c1-3-18(26)25-19-12(2)4-9-15-16(10-24-11-17(15)19)13-5-7-14(8-6-13)20(21,22)23/h5-8,10-12,19H,3-4,9H2,1-2H3,(H,25,26)/t12-,19+/m1/s1
Standard InChI Key: XWASZJSYLNOOBU-BLVKFPJESA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 11B2 2325 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: 362.39 | Molecular Weight (Monoisotopic): 362.1606 | AlogP: 4.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: 5.15 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.30 |
References
| 1. (2015) Phenyl-tetrahydroisoquinoline derivatives, |
Source
Source(1):