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ID: ALA5208347
Max Phase: Preclinical
Molecular Formula: C21H21N5O
Molecular Weight: 359.43
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2cccc(N3CCN(Cc4ccc5ccccc5n4)CC3)c2[nH]1
Standard InChI: InChI=1S/C21H21N5O/c27-21-23-18-6-3-7-19(20(18)24-21)26-12-10-25(11-13-26)14-16-9-8-15-4-1-2-5-17(15)22-16/h1-9H,10-14H2,(H2,23,24,27)
Standard InChI Key: ZXICUZJFSXLALO-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 |
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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: 359.43 | Molecular Weight (Monoisotopic): 359.1746 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 7.27 | CX LogP: 3.06 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.21 |
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):