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ID: ALA3609822
Max Phase: Preclinical
Molecular Formula: C30H40FN3O2
Molecular Weight: 493.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
Standard InChI: InChI=1S/C30H40FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21(3)4)16-18-34(5)17-8-11-27-32-25-9-6-7-10-26(25)33-27/h6-7,9-10,12-13,19-21,28H,8,11,14-18H2,1-5H3,(H,32,33)/t28-,30-/m0/s1
Standard InChI Key: FRFNLRPRBZSCOW-JDXGNMNLSA-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: 493.67 | Molecular Weight (Monoisotopic): 493.3105 | AlogP: 6.28 | #Rotatable Bonds: 10 |
| 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: 6.57 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.33 |
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):