IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
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Identification
- Generic Name
- IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
- DrugBank Accession Number
- DB08758
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 226.234
Monoisotopic: 226.085460962 - Chemical Formula
- C12H10N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethionine aminopeptidase Not Available Escherichia coli (strain K12) - 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
- Imidazo[1,2-a]pyridines / Carbonylimidazoles / Pyridines and derivatives / N-substituted imidazoles / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Carboxylic acid hydrazides / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carboxylic acid derivative / Carboxylic acid hydrazide / Heteroaromatic compound / Hydrocarbon derivative / Imidazo[1,2-a]pyridine / Imidazole show 11 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
- WSNWYZBDIKCPIG-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)
- IUPAC Name
- imidazo[2,1-a]isoquinoline-2-carbohydrazide
- SMILES
- NNC(=O)C1=CN2C=CC3=C(C=CC=C3)C2=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 869249
- PubChem Substance
- 99445229
- ChemSpider
- 759059
- BindingDB
- 50225275
- ChEMBL
- CHEMBL238659
- ZINC
- ZINC000000434357
- PDBe Ligand
- YE7
- PDB Entries
- 2p98
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 0.313 mg/mL ALOGPS logP 1.49 ALOGPS logP 0.69 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.32 Chemaxon pKa (Strongest Basic) 3.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.42 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 65.58 m3·mol-1 Chemaxon Polarizability 23.58 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9596 Caco-2 permeable + 0.5268 P-glycoprotein substrate Non-substrate 0.7477 P-glycoprotein inhibitor I Non-inhibitor 0.8778 P-glycoprotein inhibitor II Non-inhibitor 0.9049 Renal organic cation transporter Non-inhibitor 0.8003 CYP450 2C9 substrate Non-substrate 0.8875 CYP450 2D6 substrate Non-substrate 0.8294 CYP450 3A4 substrate Non-substrate 0.6166 CYP450 1A2 substrate Inhibitor 0.9317 CYP450 2C9 inhibitor Non-inhibitor 0.8746 CYP450 2D6 inhibitor Non-inhibitor 0.8845 CYP450 2C19 inhibitor Non-inhibitor 0.7726 CYP450 3A4 inhibitor Non-inhibitor 0.6113 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5147 Ames test AMES toxic 0.6177 Carcinogenicity Non-carcinogens 0.8078 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4833 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9796 hERG inhibition (predictor II) Non-inhibitor 0.857
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f92-0930000000-faf96410f81fe426a625 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0390000000-d5bd89beeac9f09488d7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-0960000000-464fdbcbf95ce4caba9d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0900000000-2a0bd60e71ed4328bec7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-04153094afcd8a9e3b14 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-4900000000-30960d6b11911ce761ca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-0900000000-524b80be732442392610 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]- 151.0387 predictedDeepCCS 1.0 (2019) [M+H]+ 153.43427 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.43459 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMethionine aminopeptidase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metalloaminopeptidase activity
- Specific Function
- Removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala-, Cys, Gly, Pro, ...
- Gene Name
- map
- Uniprot ID
- P0AE18
- Uniprot Name
- Methionine aminopeptidase
- Molecular Weight
- 29330.585 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