| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2325929
Max Phase: Preclinical
Molecular Formula: C23H25N5
Molecular Weight: 371.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cnn(C)c4)cc23)CC1
Standard InChI: InChI=1S/C23H25N5/c1-26-11-7-17(8-12-26)22-16-28(20-5-9-24-10-6-20)23-4-3-18(13-21(22)23)19-14-25-27(2)15-19/h3-6,9-10,13-17H,7-8,11-12H2,1-2H3
Standard InChI Key: XMBPANCBBSXJPB-UHFFFAOYSA-N
Associated Targets(Human)
Dopamine D2 receptor 23596 Activities
Associated Targets(non-human)
Alpha-1a adrenergic receptor 303 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: 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: 371.49 | Molecular Weight (Monoisotopic): 371.2110 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.88 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.12 | CX LogP: 3.30 | CX LogD: 1.21 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -1.17 |
References
| 1. Jørgensen M, Jørgensen PN, Christoffersen CT, Jensen KG, Balle T, Bang-Andersen B.. (2013) Discovery of novel α₁-adrenoceptor ligands based on the antipsychotic sertindole suitable for labeling as PET ligands., 21 (1): [PMID:23218776] [10.1016/j.bmc.2012.10.049] |
Source
Source(1):