| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284754
Max Phase: Preclinical
Molecular Formula: C21H30N6O2
Molecular Weight: 398.51
Associated Items:
Representations
Canonical SMILES: COCCOc1cc(N2CCCC2)nc(/C=C/c2nc(C)c(C)c(N(C)C)n2)n1
Standard InChI: InChI=1S/C21H30N6O2/c1-15-16(2)22-17(25-21(15)26(3)4)8-9-18-23-19(27-10-6-7-11-27)14-20(24-18)29-13-12-28-5/h8-9,14H,6-7,10-13H2,1-5H3/b9-8+
Standard InChI Key: LEZYFSJKNNXAGO-CMDGGOBGSA-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: 398.51 | Molecular Weight (Monoisotopic): 398.2430 | AlogP: 2.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.50 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.14 | CX LogP: 4.86 | CX LogD: 4.84 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.37 |
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):