| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334282
Max Phase: Preclinical
Molecular Formula: C20H23Cl3N2O2
Molecular Weight: 429.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
Standard InChI: InChI=1S/C20H23Cl3N2O2/c21-16-2-4-18(5-3-16)27-14-17(26)13-25-9-7-24(8-10-25)12-15-1-6-19(22)20(23)11-15/h1-6,11,17,26H,7-10,12-14H2/t17-/m1/s1
Standard InChI Key: YJBMHZPKGPGZOZ-QGZVFWFLSA-N
Associated Targets(Human)
Voltage-gated T-type calcium channel alpha-1G subunit 1361 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: 429.78 | Molecular Weight (Monoisotopic): 428.0825 | AlogP: 4.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.23 | CX LogP: 4.59 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.44 |
References
| 1. Park JE, Ji WK, Jang JW, Pae AN, Choi K, Choi KH, Kang J, Roh EJ.. (2013) Synthesis and biological evaluation of 1-(2-hydroxy-3-phenyloxypropyl)piperazine derivatives as T-type calcium channel blockers., 23 (6): [PMID:23395659] [10.1016/j.bmcl.2012.12.072] |
Source
Source(1):