| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280875
Max Phase: Preclinical
Molecular Formula: C25H20N2O2
Molecular Weight: 380.45
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2-c1ccccc1
Standard InChI: InChI=1S/C25H20N2O2/c1-17-11-13-22-21(15-17)26-24(27(22)19-7-3-2-4-8-19)14-12-18-16-29-23-10-6-5-9-20(23)25(18)28/h2-11,13,15-16H,12,14H2,1H3
Standard InChI Key: HMWKWNLDAUQIGF-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 10A 5542 Activities
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: 380.45 | Molecular Weight (Monoisotopic): 380.1525 | AlogP: 5.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.72 | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.98 |
References
| 1. 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):