| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA589285
Max Phase: Preclinical
Molecular Formula: C35H38N2O4
Molecular Weight: 550.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC
Standard InChI: InChI=1S/C35H38N2O4/c1-39-31-23-29(24-32(40-2)35(31)41-3)34(28-17-11-6-12-18-28)37-21-19-36(20-22-37)33(38)25-30(26-13-7-4-8-14-26)27-15-9-5-10-16-27/h4-18,23-24,30,34H,19-22,25H2,1-3H3
Standard InChI Key: RFHHKLHLLXMGOX-UHFFFAOYSA-N
Associated Targets(Human)
CACNA2D1 Tclin Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (64 Activities)
CACNA2D1 Tclin N-type calcium channel alpha-1b/alpha2delta-1/beta-1b (50 Activities)
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Associated Targets(non-human)
Cacna1b Voltage-gated N-type calcium channel alpha-1B subunit (471 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 550.70 | Molecular Weight (Monoisotopic): 550.2832 | AlogP: 6.17 | #Rotatable Bonds: 10 |
| 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: 6.27 | CX LogP: 6.00 | CX LogD: 5.97 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -0.57 |
References
| 1. Pajouhesh H, Feng ZP, Ding Y, Zhang L, Pajouhesh H, Morrison JL, Belardetti F, Tringham E, Simonson E, Vanderah TW, Porreca F, Zamponi GW, Mitscher LA, Snutch TP.. (2010) Structure-activity relationships of diphenylpiperazine N-type calcium channel inhibitors., 20 (4): [PMID:20117000] [10.1016/j.bmcl.2010.01.008] |
| 2. (2004) Calcium channel inhibitors comprising benzhydril spaced from piperazine, |
Source
Source(2):