| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4292697
Max Phase: Preclinical
Molecular Formula: C26H29N3O2
Molecular Weight: 415.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1
Standard InChI: InChI=1S/C26H29N3O2/c1-25(2)15-20(16-26(3,4)31-25)21-14-23(19-12-10-18(17-27)11-13-19)29(28-21)22-8-6-7-9-24(22)30-5/h6-14,20H,15-16H2,1-5H3
Standard InChI Key: ZMWUDKRLIKGGBO-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: 415.54 | Molecular Weight (Monoisotopic): 415.2260 | AlogP: 5.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.08 | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -0.67 |
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):