| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334604
Max Phase: Preclinical
Molecular Formula: C20H22F4N2O2
Molecular Weight: 398.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(c2ccccc2F)CC1
Standard InChI: InChI=1S/C20H22F4N2O2/c21-18-3-1-2-4-19(18)26-11-9-25(10-12-26)13-16(27)14-28-17-7-5-15(6-8-17)20(22,23)24/h1-8,16,27H,9-14H2/t16-/m1/s1
Standard InChI Key: KKHQCSZGMUKFDR-MRXNPFEDSA-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: 398.40 | Molecular Weight (Monoisotopic): 398.1617 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| 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: 6.98 | CX LogP: 3.96 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.61 |
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):