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ID: ALA4112714
Max Phase: Preclinical
Molecular Formula: C18H16F4N2O
Molecular Weight: 352.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
Standard InChI: InChI=1S/C18H16F4N2O/c1-10(25)24-17-4-2-3-12-14(8-23-9-15(12)17)13-6-5-11(7-16(13)19)18(20,21)22/h5-9,17H,2-4H2,1H3,(H,24,25)/t17-/m1/s1
Standard InChI Key: QSVKKSMGGUVPOD-QGZVFWFLSA-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: 352.33 | Molecular Weight (Monoisotopic): 352.1199 | AlogP: 4.42 | #Rotatable Bonds: 2 |
| 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: | CX Basic pKa: 5.00 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.68 |
References
| 1. (2015) Phenyl-tetrahydroisoquinoline derivatives, |
Source
Source(1):