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ID: ALA5290749
Max Phase: Preclinical
Molecular Formula: C24H28ClF2N3O
Molecular Weight: 447.96
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN2Cc2ccc(F)c(F)c2)CC1
Standard InChI: InChI=1S/C24H28ClF2N3O/c1-17-19(25)4-2-5-22(17)28-23(31)16-29-12-9-24(10-13-29)8-3-11-30(24)15-18-6-7-20(26)21(27)14-18/h2,4-7,14H,3,8-13,15-16H2,1H3,(H,28,31)
Standard InChI Key: GYHRANYJOBNLHW-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Dopamine D4 receptor 7907 Activities
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Sigma intracellular receptor 2 973 Activities
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Dopamine D1 receptor 9720 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: 447.96 | Molecular Weight (Monoisotopic): 447.1889 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 8.55 | CX LogP: 4.59 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -1.91 |
References
| 1. 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):