| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA543670
Max Phase: Preclinical
Molecular Formula: C13H16Cl2N6S
Molecular Weight: 286.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NN)n2nc(SCc3ccccc3)nc2n1.Cl.Cl
Standard InChI: InChI=1S/C13H14N6S.2ClH/c1-9-7-11(17-14)19-12(15-9)16-13(18-19)20-8-10-5-3-2-4-6-10;;/h2-7,17H,8,14H2,1H3;2*1H
Standard InChI Key: BOPHILBOTPDDTP-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 |
|---|
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: 286.36 | Molecular Weight (Monoisotopic): 286.1001 | AlogP: 2.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.52 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: -2.46 |
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):