5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
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Identification
- Generic Name
- 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
- DrugBank Accession Number
- DB08729
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 397.472
Monoisotopic: 397.087845501 - Chemical Formula
- C15H19N5O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcGMP-specific 3',5'-cyclic phosphodiesterase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrazolopyrimidines. These are compounds containing a pyrazolopyrimidine skeleton, which consists of a pyrazole fused to a pyrimidine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyrimidine is 6-membered ring consisting of four carbon atoms and two adjacent nitrogen atoms at the 1- and 3- ring position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolopyrimidines
- Sub Class
- Not Available
- Direct Parent
- Pyrazolopyrimidines
- Alternative Parents
- 2,3,5-trisubstituted thiophenes / Pyrimidones / Alkyl aryl ethers / Organosulfonamides / Vinylogous amides / Pyrazoles / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- 2,3,5-trisubstituted thiophene / Alkyl aryl ether / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Azole / Ether / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FENWRHVHBZQJGW-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
- IUPAC Name
- 5-ethoxy-4-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide
- SMILES
- CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)SC(=C1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 3bjc
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.331 mg/mL ALOGPS logP 2.2 ALOGPS logP 1.17 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 8.5 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 128.67 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.46 m3·mol-1 Chemaxon Polarizability 40.14 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier - 0.533 Caco-2 permeable - 0.532 P-glycoprotein substrate Non-substrate 0.5607 P-glycoprotein inhibitor I Non-inhibitor 0.8615 P-glycoprotein inhibitor II Non-inhibitor 0.5938 Renal organic cation transporter Non-inhibitor 0.872 CYP450 2C9 substrate Non-substrate 0.685 CYP450 2D6 substrate Non-substrate 0.7461 CYP450 3A4 substrate Substrate 0.537 CYP450 1A2 substrate Non-inhibitor 0.6925 CYP450 2C9 inhibitor Inhibitor 0.544 CYP450 2D6 inhibitor Non-inhibitor 0.8632 CYP450 2C19 inhibitor Non-inhibitor 0.6054 CYP450 3A4 inhibitor Inhibitor 0.6289 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7053 Ames test Non AMES toxic 0.598 Carcinogenicity Non-carcinogens 0.746 Biodegradation Not ready biodegradable 0.8865 Rat acute toxicity 2.5984 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9855 hERG inhibition (predictor II) Non-inhibitor 0.6656
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-2022104f35f1dce6b165 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1009000000-1cfaf39b5627c357ba9a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ta-8129000000-179f28c01dc233175f6c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-165f82bfbfd4e6d977f1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9554000000-9d774ea8dc8f21a0fbba Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-bd9b71f6ae05552721c4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.8877591 predictedDarkChem Lite v0.1.0 [M-H]- 190.24446 predictedDeepCCS 1.0 (2019) [M+H]+ 203.1829591 predictedDarkChem Lite v0.1.0 [M+H]+ 192.65962 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.2339591 predictedDarkChem Lite v0.1.0 [M+Na]+ 199.82082 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. This phosphodiesterase catalyzes the specific hydrolysis of cGMP to 5'-GMP (PubMed:15489334, PubMed:9714779). Specifically regulates nitric-oxide-generated cGMP (PubMed:15489334)
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE5A
- Uniprot ID
- O76074
- Uniprot Name
- cGMP-specific 3',5'-cyclic phosphodiesterase
- Molecular Weight
- 99984.14 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52