| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271175
Max Phase: Preclinical
Molecular Formula: C25H20N4O
Molecular Weight: 392.46
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2ccncc2)n(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
Standard InChI: InChI=1S/C25H20N4O/c1-18-16-25(20-12-14-26-15-13-20)29(28-18)22-8-10-23(11-9-22)30-17-21-7-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
Standard InChI Key: AVUNUUGSMGKIPX-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: 392.46 | Molecular Weight (Monoisotopic): 392.1637 | AlogP: 5.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.36 |
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):