| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA132925
Max Phase: Preclinical
Molecular Formula: C19H21N5O3S
Molecular Weight: 399.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnc2nc(SCc3ccccc3)nn2c1N1CCOCC1
Standard InChI: InChI=1S/C19H21N5O3S/c1-2-27-17(25)15-12-20-18-21-19(28-13-14-6-4-3-5-7-14)22-24(18)16(15)23-8-10-26-11-9-23/h3-7,12H,2,8-11,13H2,1H3
Standard InChI Key: LDVXILFYMVORNR-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase; PDE3 & PDE4 301 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: 399.48 | Molecular Weight (Monoisotopic): 399.1365 | AlogP: 2.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.85 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -2.02 |
References
| 1. Novinson T, Springer RH, O'Brien DE, Scholten MB, Miller JP, Robins RK.. (1982) 2-(Alkylthio)-1,2,4-triazolo[1,5-a]pyrimidines as adenosine cyclic 3',5'-monophosphate phosphodiesterase inhibitors with potential as new cardiovascular agents., 25 (4): [PMID:6279846] [10.1021/jm00346a017] |
Source
Source(1):