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ID: ALA4109720
Max Phase: Preclinical
Molecular Formula: C19H19F3N2O2
Molecular Weight: 364.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)C(=O)NC1CCCc2c(-c3ccc(C(F)(F)F)cc3)cncc21
Standard InChI: InChI=1S/C19H19F3N2O2/c1-11(25)18(26)24-17-4-2-3-14-15(9-23-10-16(14)17)12-5-7-13(8-6-12)19(20,21)22/h5-11,17,25H,2-4H2,1H3,(H,24,26)/t11-,17?/m1/s1
Standard InChI Key: PNJHYXMMSRJZFW-VCQTYVLVSA-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: 364.37 | Molecular Weight (Monoisotopic): 364.1399 | AlogP: 3.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 5.16 | CX LogP: 2.97 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -0.44 |
References
| 1. (2015) Phenyl-tetrahydroisoquinoline derivatives, |
Source
Source(1):