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ID: ALA4113505
Max Phase: Preclinical
Molecular Formula: C22H23F3N2O
Molecular Weight: 388.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3C3CC3)cncc21
Standard InChI: InChI=1S/C22H23F3N2O/c1-2-21(28)27-20-5-3-4-15-18(11-26-12-19(15)20)16-9-8-14(22(23,24)25)10-17(16)13-6-7-13/h8-13,20H,2-7H2,1H3,(H,27,28)/t20-/m1/s1
Standard InChI Key: UVWWUGCHMLUNFV-HXUWFJFHSA-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: 388.43 | Molecular Weight (Monoisotopic): 388.1762 | AlogP: 5.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.64 | CX Basic pKa: 5.15 | CX LogP: 4.70 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -0.51 |
References
| 1. (2015) Phenyl-tetrahydroisoquinoline derivatives, |
Source
Source(1):