| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1923293
Max Phase: Preclinical
Molecular Formula: C20H23FN2O3
Molecular Weight: 358.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
Standard InChI: InChI=1S/C20H23FN2O3/c1-24-19-12-15(2-4-17(19)21)14-22-6-8-23(9-7-22)16-3-5-18-20(13-16)26-11-10-25-18/h2-5,12-13H,6-11,14H2,1H3
Standard InChI Key: OSBMHRHGAFUBCG-UHFFFAOYSA-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 |
|---|
Dopamine D4 receptor 7907 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Dopamine D1 receptor 376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2a (5-HT2a) receptor 150 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 358.41 | Molecular Weight (Monoisotopic): 358.1693 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.17 | 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: 6.87 | CX LogP: 3.15 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.58 |
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):