4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
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Identification
- Generic Name
- 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
- DrugBank Accession Number
- DB08067
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 382.4396
Monoisotopic: 382.199148047 - Chemical Formula
- C19H24N7O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase JAK2 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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- Not Available
- Direct Parent
- Benzimidazoles
- Alternative Parents
- Aralkylamines / Benzenoids / Morpholines / Pyrazoles / Heteroaromatic compounds / Imidazoles / Ureas / Trialkylamines / Oxacyclic compounds / Azacyclic compounds show 6 more
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carbonic acid derivative / Carbonyl group / Dialkyl ether show 18 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
- LOLPPWBBNUVNQZ-UHFFFAOYSA-O
- InChI
- InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
- IUPAC Name
- 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium
- SMILES
- O=C(NC1CC1)NC1=CNN=C1C1=NC2=CC=C(C[NH+]3CCOCC3)C=C2N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2w1i
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 0.0111 mg/mL ALOGPS logP 0.95 ALOGPS logP 1.29 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 9.85 Chemaxon pKa (Strongest Basic) 6.83 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 112.16 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 127.67 m3·mol-1 Chemaxon Polarizability 41.58 Å3 Chemaxon Number of Rings 5 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 + 0.9816 Blood Brain Barrier + 0.8934 Caco-2 permeable - 0.5874 P-glycoprotein substrate Substrate 0.705 P-glycoprotein inhibitor I Inhibitor 0.506 P-glycoprotein inhibitor II Non-inhibitor 0.8701 Renal organic cation transporter Non-inhibitor 0.7949 CYP450 2C9 substrate Non-substrate 0.777 CYP450 2D6 substrate Non-substrate 0.7412 CYP450 3A4 substrate Substrate 0.5504 CYP450 1A2 substrate Non-inhibitor 0.7053 CYP450 2C9 inhibitor Non-inhibitor 0.6767 CYP450 2D6 inhibitor Non-inhibitor 0.814 CYP450 2C19 inhibitor Non-inhibitor 0.7434 CYP450 3A4 inhibitor Non-inhibitor 0.7108 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5192 Ames test Non AMES toxic 0.5682 Carcinogenicity Non-carcinogens 0.784 Biodegradation Not ready biodegradable 0.9803 Rat acute toxicity 2.5602 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.6241 hERG inhibition (predictor II) Inhibitor 0.8162
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 184.91908 predictedDeepCCS 1.0 (2019) [M+H]+ 187.27708 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.12285 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase JAK2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh2 domain binding
- Specific Function
- Non-receptor tyrosine kinase involved in various processes such as cell growth, development, differentiation or histone modifications. Mediates essential signaling events in both innate and adaptiv...
- Gene Name
- JAK2
- Uniprot ID
- O60674
- Uniprot Name
- Tyrosine-protein kinase JAK2
- Molecular Weight
- 130672.475 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 21:28 / Updated at June 12, 2020 16:52