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ID: ALA2334601
Max Phase: Preclinical
Molecular Formula: C20H23Cl2FN2O2
Molecular Weight: 413.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
Standard InChI: InChI=1S/C20H23Cl2FN2O2/c21-19-6-1-15(11-20(19)22)12-24-7-9-25(10-8-24)13-17(26)14-27-18-4-2-16(23)3-5-18/h1-6,11,17,26H,7-10,12-14H2/t17-/m1/s1
Standard InChI Key: LLVALEUPUXIQNY-QGZVFWFLSA-N
Associated Targets(Human)
HERG 29587 Activities
Voltage-gated T-type calcium channel alpha-1G subunit 1361 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 413.32 | Molecular Weight (Monoisotopic): 412.1121 | AlogP: 3.69 | #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: 7.22 | CX LogP: 4.13 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.75 | 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):