| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267339
Max Phase: Preclinical
Molecular Formula: C15H18Cl2N4O
Molecular Weight: 341.24
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1
Standard InChI: InChI=1S/C15H18Cl2N4O/c16-12-3-4-15(14(17)6-12)21-9-13(19-20-21)8-18-7-11-2-1-5-22-10-11/h3-4,6,9,11,18H,1-2,5,7-8,10H2/t11-/m0/s1
Standard InChI Key: VSIADCQRJWOKCW-NSHDSACASA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D4 receptor 7907 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 341.24 | Molecular Weight (Monoisotopic): 340.0858 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.02 | CX LogP: 2.99 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -1.83 |
References
| 1. Giorgioni G, Del Bello F, Pavletić P, Quaglia W, Botticelli L, Cifani C, Micioni Di Bonaventura E, Micioni Di Bonaventura MV, Piergentili A.. (2021) Recent findings leading to the discovery of selective dopamine D4 receptor ligands for the treatment of widespread diseases., 212 [PMID:33422983] [10.1016/j.ejmech.2020.113141] |
Source
Source(1):