| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4846340
Max Phase: Preclinical
Molecular Formula: C18H27N5O
Molecular Weight: 329.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC[C@@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@H](C)C1
Standard InChI: InChI=1S/C18H27N5O/c1-4-6-16(22-10-9-20-13(3)12-22)17-21-15-7-8-19-11-14(15)18(24)23(17)5-2/h7-8,11,13,16,20H,4-6,9-10,12H2,1-3H3/t13-,16+/m1/s1
Standard InChI Key: RFQYUCNHWNYTNR-CJNGLKHVSA-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 |
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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: 329.45 | Molecular Weight (Monoisotopic): 329.2216 | AlogP: 1.95 | #Rotatable Bonds: 5 |
| 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: 9.30 | CX LogP: 1.44 | CX LogD: -0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -0.81 |
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):