| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1087275
Max Phase: Preclinical
Molecular Formula: C32H36N2O3
Molecular Weight: 496.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C32H36N2O3/c1-37-29-19-16-26(17-20-29)18-21-32(36)34-24-22-33(23-25-34)31(35)15-9-8-14-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-21,30H,8-9,14-15,22-25H2,1H3/b21-18+
Standard InChI Key: IZKYUKHROWESFM-DYTRJAOYSA-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: 496.65 | Molecular Weight (Monoisotopic): 496.2726 | AlogP: 5.77 | #Rotatable Bonds: 10 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.29 |
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):