| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1088308
Max Phase: Preclinical
Molecular Formula: C32H38F2N2O4
Molecular Weight: 552.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC
Standard InChI: InChI=1S/C32H38F2N2O4/c1-38-29-20-23(21-30(39-2)32(29)40-3)22-35-16-18-36(19-17-35)31(37)7-5-4-6-28(24-8-12-26(33)13-9-24)25-10-14-27(34)15-11-25/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3
Standard InChI Key: KMJUKMWZQZRWHI-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: 552.66 | Molecular Weight (Monoisotopic): 552.2800 | AlogP: 6.03 | #Rotatable Bonds: 12 |
| Polar Surface Area: 51.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.95 | CX LogP: 5.83 | CX LogD: 5.82 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -0.64 |
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):