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ID: ALA5182602
Max Phase: Preclinical
Molecular Formula: C21H22F3N3O
Molecular Weight: 389.42
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(COC2CCN(Cc3ccc4[nH]cnc4c3)CC2)c1
Standard InChI: InChI=1S/C21H22F3N3O/c22-21(23,24)17-3-1-2-16(10-17)13-28-18-6-8-27(9-7-18)12-15-4-5-19-20(11-15)26-14-25-19/h1-5,10-11,14,18H,6-9,12-13H2,(H,25,26)
Standard InChI Key: YFPRVZQGLGSZKO-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
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Mechanisms of Action
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Properties
| Molecular Weight: 389.42 | Molecular Weight (Monoisotopic): 389.1715 | AlogP: 4.76 | #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: 8.61 | CX LogP: 3.76 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
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):