| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA185737
Max Phase: Preclinical
Molecular Formula: C20H21NO2
Molecular Weight: 307.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1cccc(N(C)C)c1)C2=O
Standard InChI: InChI=1S/C20H21NO2/c1-21(2)17-6-4-5-14(12-17)11-16-8-7-15-13-18(23-3)9-10-19(15)20(16)22/h4-6,9-13H,7-8H2,1-3H3/b16-11+
Standard InChI Key: KHVSGLYJABKRDI-LFIBNONCSA-N
Associated Targets(non-human)
Cytochrome P450 24A1 20 Activities
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: 307.39 | Molecular Weight (Monoisotopic): 307.1572 | AlogP: 3.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.73 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.48 |
References
| 1. Yee SW, Simons C.. (2004) Synthesis and CYP24 inhibitory activity of 2-substituted-3,4-dihydro-2H-naphthalen-1-one (tetralone) derivatives., 14 (22): [PMID:15482941] [10.1016/j.bmcl.2004.08.040] |
Source
Source(1):