| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1088610
Max Phase: Preclinical
Molecular Formula: C32H34N2O4
Molecular Weight: 510.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc2c1OCO2)N1CCN(C(=O)CCCCC(c2ccccc2)c2ccccc2)CC1
Standard InChI: InChI=1S/C32H34N2O4/c35-30(17-8-7-15-28(25-10-3-1-4-11-25)26-12-5-2-6-13-26)33-20-22-34(23-21-33)31(36)19-18-27-14-9-16-29-32(27)38-24-37-29/h1-6,9-14,16,18-19,28H,7-8,15,17,20-24H2/b19-18+
Standard InChI Key: OSSCZDSNGZNJLN-VHEBQXMUSA-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: 510.63 | Molecular Weight (Monoisotopic): 510.2519 | AlogP: 5.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -0.25 |
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):