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ID: ALA3609818
Max Phase: Preclinical
Molecular Formula: C30H39N3O2
Molecular Weight: 473.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@H]2CCC[C@@H]1c1ccccc12
Standard InChI: InChI=1S/C30H39N3O2/c1-21(2)29(34)35-30(20-22-10-8-13-25(30)24-12-5-4-11-23(22)24)17-19-33(3)18-9-16-28-31-26-14-6-7-15-27(26)32-28/h4-7,11-12,14-15,21-22,25H,8-10,13,16-20H2,1-3H3,(H,31,32)/t22-,25-,30+/m1/s1
Standard InChI Key: BGWZTGQTWNIEFA-QPFIFXANSA-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: 473.66 | Molecular Weight (Monoisotopic): 473.3042 | AlogP: 6.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 58.22 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 9.82 | CX LogP: 5.97 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.09 |
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):