| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA100779
Max Phase: Preclinical
Molecular Formula: C23H27N7O5S
Molecular Weight: 513.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1OC
Standard InChI: InChI=1S/C23H27N7O5S/c1-6-30-12-25-19-16(30)18(24-11-13-8-9-14(32-3)15(10-13)33-4)26-22(27-19)29-23-28-20(34-5)17(36-23)21(31)35-7-2/h8-10,12H,6-7,11H2,1-5H3,(H2,24,26,27,28,29)
Standard InChI Key: UIVOBRCKHLHLLQ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 3 1749 Activities
Phosphodiesterase 5A 5113 Activities
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Associated Targets(non-human)
Phosphodiesterase 1 205 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phosphodiesterase 2A 55 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phosphodiesterase 4 578 Activities
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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: 513.58 | Molecular Weight (Monoisotopic): 513.1794 | AlogP: 3.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 134.54 | Molecular Species: ACID | HBA: 13 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 1.58 | CX LogP: 4.11 | CX LogD: 2.82 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.28 |
References
| 1. Pitts WJ, Vaccaro W, Huynh T, Leftheris K, Roberge JY, Barbosa J, Guo J, Brown B, Watson A, Donaldson K, Starling GC, Kiener PA, Poss MA, Dodd JH, Barrish JC.. (2004) Identification of purine inhibitors of phosphodiesterase 7 (PDE7)., 14 (11): [PMID:15125967] [10.1016/j.bmcl.2004.03.021] |
Source
Source(1):