| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3930176
Max Phase: Preclinical
Molecular Formula: C34H33F3N2O2
Molecular Weight: 558.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C34H33F3N2O2/c1-41-30-18-14-28(15-19-30)33(27-12-16-29(17-13-27)34(35,36)37)39-22-20-38(21-23-39)32(40)24-31(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-19,31,33H,20-24H2,1H3
Standard InChI Key: HDBMKSCBAFSILW-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)
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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: 558.64 | Molecular Weight (Monoisotopic): 558.2494 | AlogP: 7.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.61 | CX LogP: 7.19 | CX LogD: 7.13 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -0.94 |
References
| 1. (2004) Calcium channel inhibitors comprising benzhydril spaced from piperazine, |
Source
Source(1):