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ID: ALA5189986
Max Phase: Preclinical
Molecular Formula: C21H26FNO
Molecular Weight: 327.44
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CN2CCC[C@H](OCc3ccc(F)c(C)c3)C2)cc1
Standard InChI: InChI=1S/C21H26FNO/c1-16-5-7-18(8-6-16)13-23-11-3-4-20(14-23)24-15-19-9-10-21(22)17(2)12-19/h5-10,12,20H,3-4,11,13-15H2,1-2H3/t20-/m0/s1
Standard InChI Key: LFIUGGMRSVGNHY-FQEVSTJZSA-N
Associated Targets(Human)
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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TMEM97 Tchem Sigma intracellular receptor 2 (973 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: 327.44 | Molecular Weight (Monoisotopic): 327.1998 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 5.23 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.44 |
References
| 1. Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR.. (2022) Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists., 61 [PMID:35151866] [10.1016/j.bmcl.2022.128615] |
| 2. 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):