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ID: ALA3609824
Max Phase: Preclinical
Molecular Formula: C33H46FN3O3
Molecular Weight: 551.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)COC)[C@@H](C(C)C)c2ccc(F)cc21
Standard InChI: InChI=1S/C33H46FN3O3/c1-6-7-11-24-21-33(40-31(38)22-39-5,32(23(2)3)26-16-15-25(34)20-27(24)26)17-19-37(4)18-10-14-30-35-28-12-8-9-13-29(28)36-30/h8-9,12-13,15-16,20,23-24,32H,6-7,10-11,14,17-19,21-22H2,1-5H3,(H,35,36)/t24-,32+,33-/m1/s1
Standard InChI Key: YRBFVPQLCITKOD-JQTYSHOSSA-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: 551.75 | Molecular Weight (Monoisotopic): 551.3523 | AlogP: 7.00 | #Rotatable Bonds: 14 |
| Polar Surface Area: 67.45 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 9.82 | CX LogP: 6.78 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -0.44 |
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):