| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113369
Max Phase: Preclinical
Molecular Formula: C17H16ClFN2O
Molecular Weight: 318.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)N[C@@H]1CCc2c(-c3ccc(Cl)c(F)c3)cncc21
Standard InChI: InChI=1S/C17H16ClFN2O/c1-2-17(22)21-16-6-4-11-12(8-20-9-13(11)16)10-3-5-14(18)15(19)7-10/h3,5,7-9,16H,2,4,6H2,1H3,(H,21,22)/t16-/m1/s1
Standard InChI Key: UKEGKULEZOCJKU-MRXNPFEDSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 11B2 2325 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 318.78 | Molecular Weight (Monoisotopic): 318.0935 | AlogP: 4.05 | #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: 13.48 | CX Basic pKa: 4.33 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -0.98 |
References
| 1. (2015) Phenyl-tetrahydroisoquinoline derivatives, |
Source
Source(1):