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ID: ALA5170381
Max Phase: Preclinical
Molecular Formula: C20H21F2N3O
Molecular Weight: 357.40
Associated Items:
Representations
Canonical SMILES: Fc1ccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)cc1F
Standard InChI: InChI=1S/C20H21F2N3O/c21-17-3-1-15(9-18(17)22)12-26-16-5-7-25(8-6-16)11-14-2-4-19-20(10-14)24-13-23-19/h1-4,9-10,13,16H,5-8,11-12H2,(H,23,24)
Standard InChI Key: NMWYMABDXNLKFE-UHFFFAOYSA-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: 357.40 | Molecular Weight (Monoisotopic): 357.1653 | AlogP: 4.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 8.60 | CX LogP: 3.17 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.66 |
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):