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ID: ALA436274
Max Phase: Preclinical
Molecular Formula: C24H24ClN5
Molecular Weight: 417.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
Standard InChI: InChI=1S/C24H24ClN5/c25-19-8-9-21-20(17-19)24(28-22-7-4-11-26-23(22)27-21)30-15-13-29(14-16-30)12-10-18-5-2-1-3-6-18/h1-9,11,17H,10,12-16H2,(H,26,27)
Standard InChI Key: OGHDWFXSMLKLNB-UHFFFAOYSA-N
Associated Targets(Human)
DRD4 Tchem Dopamine D4 receptor (7907 Activities)
DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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DRD2 Tclin Dopamine receptors; D2 & D4 (375 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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Associated Targets(non-human)
Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)
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Adra1b Adrenergic receptor alpha-1 (5652 Activities)
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Rattus norvegicus (775804 Activities)
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Mus musculus (284745 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 417.94 | Molecular Weight (Monoisotopic): 417.1720 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.59 | CX Basic pKa: 8.16 | CX LogP: 4.79 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.92 |
References
| 1. Liégeois JF, Eyrolles L, Ellenbroek BA, Lejeune C, Carato P, Bruhwyler J, Géczy J, Damas J, Delarge J.. (2002) New pyridobenzodiazepine derivatives: modifications of the basic side chain differentially modulate binding to dopamine (D(4.2), D(2L)) and serotonin (5-HT(2A)) receptors., 45 (23): [PMID:12408724] [10.1021/jm0104825] |
| 2. 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):