| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294178
Max Phase: Preclinical
Molecular Formula: C25H31N3O2
Molecular Weight: 405.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C)nc1
Standard InChI: InChI=1S/C25H31N3O2/c1-17-11-12-18(16-26-17)22-13-20(19-14-24(2,3)30-25(4,5)15-19)27-28(22)21-9-7-8-10-23(21)29-6/h7-13,16,19H,14-15H2,1-6H3
Standard InChI Key: ACOTUHHBXOJGFA-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: 405.54 | Molecular Weight (Monoisotopic): 405.2416 | AlogP: 5.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.17 | 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: 5.08 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.57 |
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):