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ID: ALA4856994
Max Phase: Preclinical
Molecular Formula: C22H34N4O2
Molecular Weight: 386.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(c1nc2ccccc2c(=O)n1CCOC)N1C[C@@H](C)N[C@@H](C)C1
Standard InChI: InChI=1S/C22H34N4O2/c1-5-6-11-20(25-14-16(2)23-17(3)15-25)21-24-19-10-8-7-9-18(19)22(27)26(21)12-13-28-4/h7-10,16-17,20,23H,5-6,11-15H2,1-4H3/t16-,17+,20?
Standard InChI Key: NXRBKYJAIZTOFD-XEWABKELSA-N
Associated Targets(Human)
Voltage-gated calcium channel alpha2/delta subunit 1 266 Activities
Cytochrome P450 3A4 53859 Activities
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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: 386.54 | Molecular Weight (Monoisotopic): 386.2682 | AlogP: 2.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.39 | 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: 3.12 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -0.76 |
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):