| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665303
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1
Standard InChI: InChI=1S/C21H21N3O2/c25-17-9-6-15(14-17)19-4-3-13-23-21(19)26-18-10-7-16(8-11-18)24-20-5-1-2-12-22-20/h1-5,7-8,10-13,15,17,25H,6,9,14H2,(H,22,24)/t15-,17+/m1/s1
Standard InChI Key: YTSQJSLXKWSKBB-WBVHZDCISA-N
Associated Targets(non-human)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 1396 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 3.95 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.42 |
References
| 1. (2014) Aminopyridine and carboxypyridine compounds as phosphodiesterase 10 inhibitors, |
Source
Source(1):