N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
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Identification
- Generic Name
- N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE
- DrugBank Accession Number
- DB07997
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 265.331
Monoisotopic: 265.088497429 - Chemical Formula
- C12H15N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UcAMP-dependent protein kinase catalytic subunit alpha Not Available Humans UcAMP-dependent protein kinase inhibitor alpha 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 isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Isoquinolines and derivatives
- Alternative Parents
- Pyridines and derivatives / Organosulfonamides / Benzenoids / Heteroaromatic compounds / Aminosulfonyl compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Isoquinoline / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, isoquinolines (CHEBI:43561)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TX277E49WT
- CAS number
- Not Available
- InChI Key
- PJWUXKNZVMEPPH-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
- IUPAC Name
- N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
- SMILES
- CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3540
- PubChem Substance
- 99444468
- ChemSpider
- 3419
- BindingDB
- 15210
- ChEBI
- 43561
- ChEMBL
- CHEMBL148333
- ZINC
- ZINC000002043206
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- IQS
- PDB Entries
- 1yds
Clinical Trials
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 0.614 mg/mL ALOGPS logP 0 ALOGPS logP -0.1 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) 8.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 70.13 m3·mol-1 Chemaxon Polarizability 27.34 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9961 Blood Brain Barrier + 0.9303 Caco-2 permeable - 0.6816 P-glycoprotein substrate Substrate 0.736 P-glycoprotein inhibitor I Non-inhibitor 0.7827 P-glycoprotein inhibitor II Non-inhibitor 0.9049 Renal organic cation transporter Non-inhibitor 0.6626 CYP450 2C9 substrate Non-substrate 0.7515 CYP450 2D6 substrate Non-substrate 0.7959 CYP450 3A4 substrate Non-substrate 0.557 CYP450 1A2 substrate Non-inhibitor 0.9045 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.5632 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6457 Ames test Non AMES toxic 0.7703 Carcinogenicity Non-carcinogens 0.8569 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4867 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5366 hERG inhibition (predictor II) Non-inhibitor 0.6302
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9310000000-c336fd23bd54a44d6560 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-e0e0a48f914e01e43d25 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-1c7341bba1d4be6182bd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0930000000-330b38fec97faf38dc21 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06dl-3690000000-2e1a4f658ba843b45037 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-93c9d53966e4434a67df Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fsl-2900000000-e7caf98111d2ad614e6a 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]- 167.6827994 predictedDarkChem Lite v0.1.0 [M-H]- 151.39674 predictedDeepCCS 1.0 (2019) [M+H]+ 168.6832994 predictedDarkChem Lite v0.1.0 [M+H]+ 153.75475 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.6302994 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.8479 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
- Gene Name
- PRKACA
- Uniprot ID
- P17612
- Uniprot Name
- cAMP-dependent protein kinase catalytic subunit alpha
- Molecular Weight
- 40589.38 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase a catalytic subunit binding
- Specific Function
- Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
- Gene Name
- PKIA
- Uniprot ID
- P61925
- Uniprot Name
- cAMP-dependent protein kinase inhibitor alpha
- Molecular Weight
- 7988.435 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 21:27 / Updated at June 12, 2020 16:52