| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4291986
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O
Molecular Weight: 395.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(c2cc(-c3ccc(Cl)cc3)n(-c3ccncc3)n2)CC(C)(C)O1
Standard InChI: InChI=1S/C23H26ClN3O/c1-22(2)14-17(15-23(3,4)28-22)20-13-21(16-5-7-18(24)8-6-16)27(26-20)19-9-11-25-12-10-19/h5-13,17H,14-15H2,1-4H3
Standard InChI Key: RLOJTRFIORKSAL-UHFFFAOYSA-N
Associated Targets(Human)
Voltage-gated N-type calcium channel alpha-1B subunit 743 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: 395.93 | Molecular Weight (Monoisotopic): 395.1764 | AlogP: 6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.04 | CX LogP: 4.96 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.66 |
References
| 1. Wall MJ, Subasinghe NL, Winters MP, Lubin ML, Finley MFA, Qin N, Brandt MR, Neeper MP, Schneider CR, Colburn RW, Flores CM, Sui Z.. (2018) Discovery and optimization of a novel series of pyrazolyltetrahydropyran N-type calcium channel (Cav 2.2) blockers for the treatment of pain., 28 (23-24): [PMID:30337231] [10.1016/j.bmcl.2018.10.007] |
Source
Source(1):