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ID: ALA5182635
Max Phase: Preclinical
Molecular Formula: C21H25N3O
Molecular Weight: 335.45
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CO[C@H]1CCCN(Cc2cn3ccccc3n2)C1
Standard InChI: InChI=1S/C21H25N3O/c1-17-7-2-3-8-18(17)16-25-20-9-6-11-23(15-20)13-19-14-24-12-5-4-10-21(24)22-19/h2-5,7-8,10,12,14,20H,6,9,11,13,15-16H2,1H3/t20-/m0/s1
Standard InChI Key: IUVCBUBBFJYMBE-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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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: 335.45 | Molecular Weight (Monoisotopic): 335.1998 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.77 | 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: 7.16 | CX LogP: 3.44 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -2.08 |
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):