| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1088174
Max Phase: Preclinical
Molecular Formula: C32H36F2N2O5
Molecular Weight: 566.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
Standard InChI: InChI=1S/C32H36F2N2O5/c1-39-28-20-24(21-29(40-2)31(28)41-3)32(38)36-18-16-35(17-19-36)30(37)7-5-4-6-27(22-8-12-25(33)13-9-22)23-10-14-26(34)15-11-23/h8-15,20-21,27H,4-7,16-19H2,1-3H3
Standard InChI Key: LNUFLBXUQBLZHK-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: 566.65 | Molecular Weight (Monoisotopic): 566.2592 | AlogP: 5.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 68.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.28 | Np Likeness Score: -0.60 |
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):