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ID: ALA1923415
Max Phase: Preclinical
Molecular Formula: C19H21FN2O3
Molecular Weight: 344.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
Standard InChI: InChI=1S/C19H21FN2O3/c20-16-3-1-14(11-17(16)23)13-21-5-7-22(8-6-21)15-2-4-18-19(12-15)25-10-9-24-18/h1-4,11-12,23H,5-10,13H2
Standard InChI Key: SXICCGPFVRVNMD-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Dopamine D3 receptor 14368 Activities
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Dopamine D4 receptor 7907 Activities
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Associated Targets(non-human)
Dopamine D1 receptor 376 Activities
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Serotonin 2a (5-HT2a) receptor 150 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: 344.39 | Molecular Weight (Monoisotopic): 344.1536 | AlogP: 2.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: 6.61 | CX LogP: 2.83 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: -1.31 |
References
| 1. Kügler F, Sihver W, Ermert J, Hübner H, Gmeiner P, Prante O, Coenen HH.. (2011) Evaluation of 18F-labeled benzodioxine piperazine-based dopamine D4 receptor ligands: lipophilicity as a determinate of nonspecific binding., 54 (24): [PMID:22039961] [10.1021/jm200762g] |
Source
Source(1):