| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272386
Max Phase: Preclinical
Molecular Formula: C25H23FN4O3
Molecular Weight: 446.48
Associated Items:
Representations
Canonical SMILES: [11CH3]Oc1cn(-c2ccc(C3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
Standard InChI: InChI=1S/C25H23FN4O3/c1-32-23-16-29(21-8-7-18(15-20(21)26)17-10-13-33-14-11-17)28-24(25(23)31)22-9-12-27-30(22)19-5-3-2-4-6-19/h2-9,12,15-17H,10-11,13-14H2,1H3/i1-1
Standard InChI Key: PFQQSVKFDVADLG-BJUDXGSMSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
Associated Targets(non-human)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1396 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: | 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: 446.48 | Molecular Weight (Monoisotopic): 446.1754 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.80 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.35 |
References
| 1. Sun J, Xiao Z, Haider A, Gebhard C, Xu H, Luo HB, Zhang HT, Josephson L, Wang L, Liang SH.. (2021) Advances in Cyclic Nucleotide Phosphodiesterase-Targeted PET Imaging and Drug Discovery., 64 (11.0): [PMID:34042442] [10.1021/acs.jmedchem.1c00115] |
| 2. Amin HS, Parikh PK, Ghate MD.. (2021) Medicinal chemistry strategies for the development of phosphodiesterase 10A (PDE10A) inhibitors - An update of recent progress., 214 [PMID:33581555] [10.1016/j.ejmech.2021.113155] |
Source
Source(1):