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ID: ALA3609820
Max Phase: Preclinical
Molecular Formula: C26H33N3O
Molecular Weight: 403.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1ccccc12
Standard InChI: InChI=1S/C26H33N3O/c1-29(16-7-12-25-27-23-10-5-6-11-24(23)28-25)17-15-26(30-2)18-19-13-14-22(26)21-9-4-3-8-20(19)21/h3-6,8-11,19,22H,7,12-18H2,1-2H3,(H,27,28)/t19-,22-,26+/m0/s1
Standard InChI Key: WJZQMTNKCMFTFN-NDIWIEOSSA-N
Associated Targets(Human)
Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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Associated Targets(non-human)
Heart 1007 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: 403.57 | Molecular Weight (Monoisotopic): 403.2624 | AlogP: 5.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 41.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 9.83 | CX LogP: 4.48 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.17 |
References
| 1. Renneberg D, Hubler F, Rey M, Hess P, Delahaye S, Gatfield J, Iglarz M, Hilpert K.. (2015) Discovery of novel bridged tetrahydronaphthalene derivatives as potent T/L-type calcium channel blockers., 25 (18): [PMID:26231163] [10.1016/j.bmcl.2015.07.038] |
Source
Source(1):