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ID: ALA215699
Max Phase: Preclinical
Molecular Formula: C26H23N5O3
Molecular Weight: 453.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
Standard InChI: InChI=1S/C26H23N5O3/c1-17-24-21-15-20(19-11-7-4-8-12-19)29-31(21)22(13-14-23(32)34-2)27-25(24)26(33)30(28-17)16-18-9-5-3-6-10-18/h3-12,15H,13-14,16H2,1-2H3
Standard InChI Key: MUWBQLYNPGYQGE-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 6 167 Activities
Phosphodiesterase 5A 5113 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: 453.50 | Molecular Weight (Monoisotopic): 453.1801 | AlogP: 3.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.33 |
References
| 1. Giovannoni MP, Vergelli C, Biancalani C, Cesari N, Graziano A, Biagini P, Gracia J, Gavaldà A, Dal Piaz V.. (2006) Novel pyrazolopyrimidopyridazinones with potent and selective phosphodiesterase 5 (PDE5) inhibitory activity as potential agents for treatment of erectile dysfunction., 49 (17): [PMID:16913726] [10.1021/jm060265+] |
Source
Source(1):