| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105510
Max Phase: Preclinical
Molecular Formula: C27H25N3O2
Molecular Weight: 423.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(CNC(=O)c2ccc(/C=C/c3ccccc3)cc2)n2ccnc2)cc1
Standard InChI: InChI=1S/C27H25N3O2/c1-32-25-15-13-23(14-16-25)26(30-18-17-28-20-30)19-29-27(31)24-11-9-22(10-12-24)8-7-21-5-3-2-4-6-21/h2-18,20,26H,19H2,1H3,(H,29,31)/b8-7+
Standard InChI Key: BMXAFZUXKDHTEC-BQYQJAHWSA-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: 423.52 | Molecular Weight (Monoisotopic): 423.1947 | AlogP: 5.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 4.92 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.90 |
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):