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ID: ALA3982680
Max Phase: Preclinical
Molecular Formula: C33H33ClN2O3
Molecular Weight: 504.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)C1CN(C(c2ccccc2)c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C33H32N2O3.ClH/c36-31(23-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)35-22-21-34(24-30(35)33(37)38)32(27-17-9-3-10-18-27)28-19-11-4-12-20-28;/h1-20,29-30,32H,21-24H2,(H,37,38);1H
Standard InChI Key: HYQGWLLAKFRPTI-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)
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: 504.63 | Molecular Weight (Monoisotopic): 504.2413 | AlogP: 5.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 60.85 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 7.56 | CX LogP: 3.46 | CX LogD: 3.28 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -0.52 |
References
| 1. (2004) Calcium channel inhibitors comprising benzhydril spaced from piperazine, |
Source
Source(1):