| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334595
Max Phase: Preclinical
Molecular Formula: C19H22F2N2O2
Molecular Weight: 348.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H](COc1ccc(F)cc1)CN1CCN(c2ccccc2F)CC1
Standard InChI: InChI=1S/C19H22F2N2O2/c20-15-5-7-17(8-6-15)25-14-16(24)13-22-9-11-23(12-10-22)19-4-2-1-3-18(19)21/h1-8,16,24H,9-14H2/t16-/m1/s1
Standard InChI Key: MMOCKXXDRATQLQ-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: 348.39 | Molecular Weight (Monoisotopic): 348.1649 | AlogP: 2.53 | #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: 3.23 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.68 |
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):