| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3978555
Max Phase: Preclinical
Molecular Formula: C35H36N2O3
Molecular Weight: 532.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C35H36N2O3/c1-2-40-35(39)32-26-36(34(29-19-11-5-12-20-29)30-21-13-6-14-22-30)23-24-37(32)33(38)25-31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h3-22,31-32,34H,2,23-26H2,1H3
Standard InChI Key: KKZWTCQQRNGVOY-UHFFFAOYSA-N
Associated Targets(Human)
CACNA2D1 Tclin Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (64 Activities)
CACNA2D1 Tclin Voltage-dependent P/Q-type calcium channel alpha1A/alpha2delta/beta1b (6 Activities)
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Associated Targets(non-human)
Cacna1b Voltage-gated N-type calcium channel alpha-1B subunit (471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cacna2d2 Voltage-dependent N-type calcium channel alpha1B/alpha2b/beta1b (6 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: 532.68 | Molecular Weight (Monoisotopic): 532.2726 | AlogP: 6.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.84 | CX LogP: 6.67 | CX LogD: 6.56 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -0.64 |
References
| 1. (2004) Calcium channel inhibitors comprising benzhydril spaced from piperazine, |
Source
Source(1):