| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2070924
Max Phase: Preclinical
Molecular Formula: C14H16N6OS
Molecular Weight: 316.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(C2CC2)nc2c1nnn2CCSCc1ccco1
Standard InChI: InChI=1S/C14H16N6OS/c15-12-11-14(17-13(16-12)9-3-4-9)20(19-18-11)5-7-22-8-10-2-1-6-21-10/h1-2,6,9H,3-5,7-8H2,(H2,15,16,17)
Standard InChI Key: RMBVOUOEBSVOHH-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 8B 190 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: 316.39 | Molecular Weight (Monoisotopic): 316.1106 | AlogP: 2.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.75 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.99 |
References
| 1. DeNinno MP, Wright SW, Etienne JB, Olson TV, Rocke BN, Corbett JW, Kung DW, DiRico KJ, Andrews KM, Millham ML, Parker JC, Esler W, van Volkenburg M, Boyer DD, Houseknecht KL, Doran SD.. (2012) Discovery of triazolopyrimidine-based PDE8B inhibitors: exceptionally ligand-efficient and lipophilic ligand-efficient compounds for the treatment of diabetes., 22 (17): [PMID:22858141] [10.1016/j.bmcl.2012.06.079] |
Source
Source(1):