| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087779
Max Phase: Preclinical
Molecular Formula: C32H38N2O2
Molecular Weight: 482.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/CN2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C32H38N2O2/c1-36-30-20-18-27(19-21-30)11-10-22-33-23-25-34(26-24-33)32(35)17-9-8-16-31(28-12-4-2-5-13-28)29-14-6-3-7-15-29/h2-7,10-15,18-21,31H,8-9,16-17,22-26H2,1H3/b11-10+
Standard InChI Key: WAGKNCTULDCRRT-ZHACJKMWSA-N
Associated Targets(non-human)
Cacna2d1 Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (26 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: 482.67 | Molecular Weight (Monoisotopic): 482.2933 | AlogP: 6.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.50 | CX LogP: 6.47 | CX LogD: 6.42 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -0.49 |
References
| 1. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP.. (2009) Scaffold-based design and synthesis of potent N-type calcium channel blockers., 19 (22): [PMID:19815411] [10.1016/j.bmcl.2009.09.008] |
Source
Source(1):