| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1081176
Max Phase: Preclinical
Molecular Formula: C35H40N2
Molecular Weight: 488.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C(CCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2)cc1
Standard InChI: InChI=1S/C35H40N2/c1-6-16-30(17-7-1)34(31-18-8-2-9-19-31)24-14-5-15-25-36-26-28-37(29-27-36)35(32-20-10-3-11-21-32)33-22-12-4-13-23-33/h1-4,6-13,16-23,34-35H,5,14-15,24-29H2
Standard InChI Key: PIRRXQFOIGSAFB-UHFFFAOYSA-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: 488.72 | Molecular Weight (Monoisotopic): 488.3191 | AlogP: 7.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.43 | CX LogP: 8.76 | CX LogD: 7.69 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -0.57 |
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):