| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4080128
Max Phase: Preclinical
Molecular Formula: C28H26ClN3O3
Molecular Weight: 487.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/c2ccc(C(=O)NCC(c3ccc(Cl)cc3)n3ccnc3)cc2)cc1OC
Standard InChI: InChI=1S/C28H26ClN3O3/c1-34-26-14-7-21(17-27(26)35-2)4-3-20-5-8-23(9-6-20)28(33)31-18-25(32-16-15-30-19-32)22-10-12-24(29)13-11-22/h3-17,19,25H,18H2,1-2H3,(H,31,33)/b4-3+
Standard InChI Key: YTZLMGTUQRYYSO-ONEGZZNKSA-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: 487.99 | Molecular Weight (Monoisotopic): 487.1663 | AlogP: 5.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.71 | CX LogP: 5.37 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.91 |
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):