| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA135511
Max Phase: Preclinical
Molecular Formula: C13H13N5S
Molecular Weight: 271.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)n2nc(SCc3ccncc3)nc2n1
Standard InChI: InChI=1S/C13H13N5S/c1-9-7-10(2)18-12(15-9)16-13(17-18)19-8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3
Standard InChI Key: KZQUXBKTLRYHCA-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase; PDE3 & PDE4 301 Activities
Associated Targets(non-human)
Phosphodiesterase 3B 112 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 271.35 | Molecular Weight (Monoisotopic): 271.0892 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.03 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.72 |
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):