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ID: ALA5201453
Max Phase: Preclinical
Molecular Formula: C20H24N4O
Molecular Weight: 336.44
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)n1
Standard InChI: InChI=1S/C20H24N4O/c1-16-6-4-7-17(21-16)15-25-19-8-5-10-23(14-19)12-18-13-24-11-3-2-9-20(24)22-18/h2-4,6-7,9,11,13,19H,5,8,10,12,14-15H2,1H3/t19-/m0/s1
Standard InChI Key: HBBIARGTAZTUDS-IBGZPJMESA-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
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Mechanisms of Action
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Properties
| Molecular Weight: 336.44 | Molecular Weight (Monoisotopic): 336.1950 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.00 | CX LogP: 1.92 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -2.29 |
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):