| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087237
Max Phase: Preclinical
Molecular Formula: C31H35N3O2
Molecular Weight: 481.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C31H35N3O2/c32-28-18-15-25(16-19-28)17-20-31(36)34-23-21-33(22-24-34)30(35)14-8-7-13-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-12,15-20,29H,7-8,13-14,21-24,32H2/b20-17+
Standard InChI Key: SGBSGHFCOPKJPE-LVZFUZTISA-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: 481.64 | Molecular Weight (Monoisotopic): 481.2729 | AlogP: 5.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.01 | CX LogP: 5.06 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.27 |
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):