| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3927466
Max Phase: Preclinical
Molecular Formula: C40H48N2O2
Molecular Weight: 588.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(C(c2ccccc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc(C(C)(C)C)c1O
Standard InChI: InChI=1S/C40H48N2O2/c1-39(2,3)34-26-32(27-35(38(34)44)40(4,5)6)37(31-20-14-9-15-21-31)42-24-22-41(23-25-42)36(43)28-33(29-16-10-7-11-17-29)30-18-12-8-13-19-30/h7-21,26-27,33,37,44H,22-25,28H2,1-6H3
Standard InChI Key: LHCKOUZHHLPSDY-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 588.84 | Molecular Weight (Monoisotopic): 588.3716 | AlogP: 8.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 43.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.73 | CX Basic pKa: 6.81 | CX LogP: 9.26 | CX LogD: 9.16 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.24 | Np Likeness Score: -0.55 |
References
| 1. (2004) Calcium channel inhibitors comprising benzhydril spaced from piperazine, |
Source
Source(1):