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ID: ALA5286047
Max Phase: Preclinical
Molecular Formula: C22H27N3O
Molecular Weight: 349.48
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1
Standard InChI: InChI=1S/C22H27N3O/c1-17-6-3-4-7-19(17)16-26-21-8-5-11-25(15-21)14-18-9-10-22-20(12-18)13-23-24(22)2/h3-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1-2H3/t21-/m0/s1
Standard InChI Key: LQPXVZLXNDSSPM-NRFANRHFSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Dopamine D4 receptor 7907 Activities
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Sigma intracellular receptor 2 973 Activities
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Dopamine D1 receptor 9720 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 349.48 | Molecular Weight (Monoisotopic): 349.2154 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: 4.02 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.51 |
References
| 1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR.. (2022) From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators., 244 [PMID:36283180] [10.1016/j.ejmech.2022.114840] |
Source
Source(1):