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ID: ALA3609821
Max Phase: Preclinical
Molecular Formula: C27H35N5O2
Molecular Weight: 461.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1c1nccnc12
Standard InChI: InChI=1S/C27H35N5O2/c1-18(2)26(33)34-27(17-19-10-11-20(27)25-24(19)28-13-14-29-25)12-16-32(3)15-6-9-23-30-21-7-4-5-8-22(21)31-23/h4-5,7-8,13-14,18-20H,6,9-12,15-17H2,1-3H3,(H,30,31)/t19-,20-,27+/m0/s1
Standard InChI Key: WRRXVWHNKSBLTK-OWOAZTCBSA-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: 461.61 | Molecular Weight (Monoisotopic): 461.2791 | AlogP: 4.61 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.00 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 9.82 | CX LogP: 3.43 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | 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):