| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3665306
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@H]1CCC[C@@H](c2nccnc2Oc2ccc(Nc3ccccn3)cc2)C1
Standard InChI: InChI=1S/C21H22N4O2/c26-17-5-3-4-15(14-17)20-21(24-13-12-23-20)27-18-9-7-16(8-10-18)25-19-6-1-2-11-22-19/h1-2,6-13,15,17,26H,3-5,14H2,(H,22,25)/t15-,17+/m1/s1
Standard InChI Key: UMTVKOCJSLGBPV-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: 362.43 | Molecular Weight (Monoisotopic): 362.1743 | AlogP: 4.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 3.31 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.56 |
References
| 1. (2014) Aminopyridine and carboxypyridine compounds as phosphodiesterase 10 inhibitors, |
Source
Source(1):