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ID: ALA4847073
Max Phase: Preclinical
Molecular Formula: C19H27BrN4O
Molecular Weight: 407.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](C)C1
Standard InChI: InChI=1S/C19H27BrN4O/c1-4-6-17(23-10-9-21-13(3)12-23)18-22-16-8-7-14(20)11-15(16)19(25)24(18)5-2/h7-8,11,13,17,21H,4-6,9-10,12H2,1-3H3/t13-,17-/m1/s1
Standard InChI Key: CCSYRVYORQUIJU-CXAGYDPISA-N
Associated Targets(Human)
Voltage-gated calcium channel alpha2/delta subunit 1 266 Activities
Cytochrome P450 3A4 53859 Activities
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Sigma opioid receptor 6358 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Dopamine transporter 10535 Activities
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Mu opioid receptor 19785 Activities
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Delta opioid receptor 15096 Activities
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Kappa opioid receptor 16155 Activities
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Histamine H1 receptor 7573 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 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: 407.36 | Molecular Weight (Monoisotopic): 406.1368 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 3.43 | CX LogD: 1.54 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.91 |
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):