| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4076840
Max Phase: Preclinical
Molecular Formula: C28H27N3O
Molecular Weight: 421.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(CNC(=O)c2ccc(/C=C/c3ccccc3)cc2)n2ccnc2)cc1C
Standard InChI: InChI=1S/C28H27N3O/c1-21-8-13-26(18-22(21)2)27(31-17-16-29-20-31)19-30-28(32)25-14-11-24(12-15-25)10-9-23-6-4-3-5-7-23/h3-18,20,27H,19H2,1-2H3,(H,30,32)/b10-9+
Standard InChI Key: UCZSCRJCMATYOS-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: 421.54 | Molecular Weight (Monoisotopic): 421.2154 | AlogP: 5.69 | #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: 6.11 | CX LogD: 6.05 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.05 |
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):