| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197186
Max Phase: Preclinical
Molecular Formula: C20H22N6
Molecular Weight: 346.44
Associated Items:
Representations
Canonical SMILES: C1=CC2N=CC(CN3CCN(c4cccc5cn[nH]c45)CC3)=NC2C=C1
Standard InChI: InChI=1S/C20H22N6/c1-2-6-18-17(5-1)21-13-16(23-18)14-25-8-10-26(11-9-25)19-7-3-4-15-12-22-24-20(15)19/h1-7,12-13,17-18H,8-11,14H2,(H,22,24)
Standard InChI Key: FSCCUTDBKDKZDN-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Serotonin 7 (5-HT7) receptor 5576 Activities
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Phosphodiesterase 10A 5542 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 346.44 | Molecular Weight (Monoisotopic): 346.1906 | AlogP: 2.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.08 | CX Basic pKa: 6.07 | CX LogP: 2.45 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.93 | Np Likeness Score: -0.97 |
References
| 1. Zagórska A, Bucki A, Partyka A, Jastrzębska-Więsek M, Siwek A, Głuch-Lutwin M, Mordyl B, Jaromin A, Walczak M, Wesołowska A, Kołaczkowski M.. (2022) Design, synthesis, and behavioral evaluation of dual-acting compounds as phosphodiesterase type 10A (PDE10A) inhibitors and serotonin ligands targeting neuropsychiatric symptoms in dementia., 233 [PMID:35248836] [10.1016/j.ejmech.2022.114218] |
Source
Source(1):