1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
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Overview
- DrugBank ID
- DB06909
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
- DrugBank Accession Number
- DB06909
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 379.4555
Monoisotopic: 379.200825069 - Chemical Formula
- C21H25N5O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3',5'-cyclic-AMP phosphodiesterase 4B 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 pyrazolopyridines. These are compounds containing a pyrazolopyridine skeleton, which consists of a pyrazole fused to a pyridine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Pyridine is a 6-membered ring with four carbon and one nitrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrazolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrazolopyridines
- Alternative Parents
- Pyridinecarboxamides / Secondary alkylarylamines / Aminopyridines and derivatives / Oxanes / Benzene and substituted derivatives / Vinylogous amides / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives show 6 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboxamide group / Carboxylic acid derivative / Dialkyl ether show 21 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
- QZGJNFBMYYEFGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
- IUPAC Name
- N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
- SMILES
- CCN1N=CC2=C1N=CC(C(=O)NCC1=CC=CC=C1)=C2NC1CCOCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9821178
- PubChem Substance
- 99443380
- ChemSpider
- 7996927
- BindingDB
- 50412414
- ChEMBL
- CHEMBL521203
- ZINC
- ZINC000042878481
- PDBe Ligand
- 20A
- PDB Entries
- 3d3p
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 0.0473 mg/mL ALOGPS logP 2.61 ALOGPS logP 1.81 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 14.72 Chemaxon pKa (Strongest Basic) 1.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.07 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 121.09 m3·mol-1 Chemaxon Polarizability 41.86 Å3 Chemaxon Number of Rings 4 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 + 0.9166 Caco-2 permeable - 0.5486 P-glycoprotein substrate Substrate 0.6925 P-glycoprotein inhibitor I Inhibitor 0.7979 P-glycoprotein inhibitor II Non-inhibitor 0.6588 Renal organic cation transporter Non-inhibitor 0.7408 CYP450 2C9 substrate Non-substrate 0.8212 CYP450 2D6 substrate Non-substrate 0.7522 CYP450 3A4 substrate Substrate 0.5864 CYP450 1A2 substrate Inhibitor 0.6788 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8206 CYP450 2C19 inhibitor Non-inhibitor 0.6781 CYP450 3A4 inhibitor Inhibitor 0.5106 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6254 Ames test Non AMES toxic 0.5173 Carcinogenicity Non-carcinogens 0.735 Biodegradation Not ready biodegradable 0.9015 Rat acute toxicity 2.5633 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6124 hERG inhibition (predictor II) Inhibitor 0.7654
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0039000000-0341a2748da73dca3420 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-49dc27bf1de26afba48c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0290000000-e5d1a6381f5a8dd4c0f6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0091000000-529a98b64c8c4544a477 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-2695000000-26edb7ef68bf91ff42f9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0lxx-1797000000-073aad89ae1685a30026 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]- 179.88734 predictedDeepCCS 1.0 (2019) [M+H]+ 182.47588 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.63705 predictedDeepCCS 1.0 (2019)
Targets
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1. Details3',5'-cyclic-AMP phosphodiesterase 4B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes (PubMed:15260978). May be involved in mediating central nervous system effects of therapeutic agents ranging from antidepressants to antiasthmatic and anti-inflammatory agents
- Specific Function
- 3',5'-cyclic-AMP phosphodiesterase activity
- Gene Name
- PDE4B
- Uniprot ID
- Q07343
- Uniprot Name
- 3',5'-cyclic-AMP phosphodiesterase 4B
- Molecular Weight
- 83342.695 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 21:17 / Updated at June 12, 2020 16:52