| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4066700
Max Phase: Preclinical
Molecular Formula: C27H22F3N3O
Molecular Weight: 461.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC(c1ccc(C(F)(F)F)cc1)n1ccnc1)c1cccc(/C=C/c2ccccc2)c1
Standard InChI: InChI=1S/C27H22F3N3O/c28-27(29,30)24-13-11-22(12-14-24)25(33-16-15-31-19-33)18-32-26(34)23-8-4-7-21(17-23)10-9-20-5-2-1-3-6-20/h1-17,19,25H,18H2,(H,32,34)/b10-9+
Standard InChI Key: CNOVPBCKUAHRKG-MDZDMXLPSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 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: 461.49 | Molecular Weight (Monoisotopic): 461.1715 | AlogP: 6.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 5.96 | CX LogD: 5.90 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -1.08 |
References
| 1. Taban IM, Zhu J, DeLuca HF, Simons C.. (2017) Synthesis, molecular modelling and CYP24A1 inhibitory activity of novel of (E)-N-(2-(1H-imidazol-1-yl)-2-(phenylethyl)-3/4-styrylbenzamides., 25 (15): [PMID:28601511] [10.1016/j.bmc.2017.05.055] |
Source
Source(1):