| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269084
Max Phase: Preclinical
Molecular Formula: C17H25N3O3
Molecular Weight: 319.41
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)c1ncnc2c(OC)c(OC)c(OC)cc12
Standard InChI: InChI=1S/C17H25N3O3/c1-6-8-20(9-7-2)17-12-10-13(21-3)15(22-4)16(23-5)14(12)18-11-19-17/h10-11H,6-9H2,1-5H3
Standard InChI Key: XWXKVYZPSGKFIC-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 1B 178 Activities
Phosphodiesterase 10A 5542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 319.41 | Molecular Weight (Monoisotopic): 319.1896 | AlogP: 3.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.11 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.60 |
References
| 1. Nadur NF, de Azevedo LL, Caruso L, Graebin CS, Lacerda RB, Kümmerle AE.. (2021) The long and winding road of designing phosphodiesterase inhibitors for the treatment of heart failure., 212 [PMID:33412421] [10.1016/j.ejmech.2020.113123] |
Source
Source(1):