| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2325935
Max Phase: Preclinical
Molecular Formula: C22H23FN6
Molecular Weight: 390.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nnn(C)n4)cc23)CC1
Standard InChI: InChI=1S/C22H23FN6/c1-27-11-9-15(10-12-27)20-14-29(18-6-4-17(23)5-7-18)21-8-3-16(13-19(20)21)22-24-26-28(2)25-22/h3-8,13-15H,9-12H2,1-2H3
Standard InChI Key: LSOSTOVOMJGNDT-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: 390.47 | Molecular Weight (Monoisotopic): 390.1968 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.77 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.08 | CX LogP: 4.81 | CX LogD: 3.13 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.48 |
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):