| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2334279
Max Phase: Preclinical
Molecular Formula: C20H25ClN2O3
Molecular Weight: 376.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2CCN(C[C@@H](O)COc3ccc(Cl)cc3)CC2)c1
Standard InChI: InChI=1S/C20H25ClN2O3/c1-25-20-4-2-3-17(13-20)23-11-9-22(10-12-23)14-18(24)15-26-19-7-5-16(21)6-8-19/h2-8,13,18,24H,9-12,14-15H2,1H3/t18-/m1/s1
Standard InChI Key: VWHONDKNXWQPRK-GOSISDBHSA-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: 376.88 | Molecular Weight (Monoisotopic): 376.1554 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 45.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.43 | CX LogP: 3.39 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -1.47 |
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):