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ID: ALA3609825
Max Phase: Preclinical
Molecular Formula: C31H42FN3O3
Molecular Weight: 523.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1C[C@@](CCN(C)CCCc2nc3ccccc3[nH]2)(OC(=O)C(C)C)[C@@H](C(C)C)c2ccc(F)cc21
Standard InChI: InChI=1S/C31H42FN3O3/c1-20(2)29-23-14-13-22(32)18-24(23)27(37-6)19-31(29,38-30(36)21(3)4)15-17-35(5)16-9-12-28-33-25-10-7-8-11-26(25)34-28/h7-8,10-11,13-14,18,20-21,27,29H,9,12,15-17,19H2,1-6H3,(H,33,34)/t27-,29+,31-/m1/s1
Standard InChI Key: HQBVENHUOCSWIS-SXQNJKPJSA-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: 523.69 | Molecular Weight (Monoisotopic): 523.3210 | AlogP: 6.43 | #Rotatable Bonds: 11 |
| 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: 5.91 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -0.19 |
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):