| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868703
Max Phase: Preclinical
Molecular Formula: C25H33N5O
Molecular Weight: 419.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(c1nc2cc(-c3ccncc3)ccc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
Standard InChI: InChI=1S/C25H33N5O/c1-5-7-23(29-15-17(3)27-18(4)16-29)24-28-22-14-20(19-10-12-26-13-11-19)8-9-21(22)25(31)30(24)6-2/h8-14,17-18,23,27H,5-7,15-16H2,1-4H3/t17-,18+,23?
Standard InChI Key: UGDNJZQOERWNOA-NHJWOMDBSA-N
Associated Targets(Human)
Voltage-gated calcium channel alpha2/delta subunit 1 266 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 419.57 | Molecular Weight (Monoisotopic): 419.2685 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.05 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 3.51 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -0.67 |
References
| 1. Fernández A, Díaz JL, García M, Rodríguez-Escrich S, Lorente A, Enrech R, Dordal A, Portillo-Salido E, Porras M, Fernández B, Reinoso RF, Vela JM, Almansa C.. (2021) Piperazinyl Bicyclic Derivatives as Selective Ligands of the α2δ-1 Subunit of Voltage-Gated Calcium Channels., 12 (11.0): [PMID:34795870] [10.1021/acsmedchemlett.1c00416] |
Source
Source(1):