| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA434430
Max Phase: Preclinical
Molecular Formula: C18H21N5O2S
Molecular Weight: 371.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNc1c(C(=O)OCC)cnc2nc(SCc3ccccc3)nn12
Standard InChI: InChI=1S/C18H21N5O2S/c1-3-10-19-15-14(16(24)25-4-2)11-20-17-21-18(22-23(15)17)26-12-13-8-6-5-7-9-13/h5-9,11,19H,3-4,10,12H2,1-2H3
Standard InChI Key: KKPWMCQYUQAVOP-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: 371.47 | Molecular Weight (Monoisotopic): 371.1416 | AlogP: 3.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 81.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.99 |
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):