| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2325934
Max Phase: Preclinical
Molecular Formula: C23H23N5
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(c2cn(-c3ccncc3)c3ccc(-c4cncnc4)cc23)CC1
Standard InChI: InChI=1S/C23H23N5/c1-27-10-6-17(7-11-27)22-15-28(20-4-8-24-9-5-20)23-3-2-18(12-21(22)23)19-13-25-16-26-14-19/h2-5,8-9,12-17H,6-7,10-11H2,1H3
Standard InChI Key: OMRFHGXPJWNBFO-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: 369.47 | Molecular Weight (Monoisotopic): 369.1953 | AlogP: 4.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.84 | 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: 2.95 | CX LogD: 0.86 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.81 |
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):