NAV

IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE

Identification

Generic Name
IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
DrugBank Accession Number
DB08758
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 226.234
Monoisotopic: 226.085460962
Chemical Formula
C12H10N4O
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidaseNot AvailableEscherichia 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
869249
PubChem Substance
99445229
ChemSpider
759059
BindingDB
50225275
ChEMBL
CHEMBL238659
ZINC
ZINC000000434357
PDBe Ligand
YE7
PDB Entries
2p98

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.313 mg/mLALOGPS
logP1.49ALOGPS
logP0.69Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.32Chemaxon
pKa (Strongest Basic)3.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area72.42 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity65.58 m3·mol-1Chemaxon
Polarizability23.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9596
Caco-2 permeable+0.5268
P-glycoprotein substrateNon-substrate0.7477
P-glycoprotein inhibitor INon-inhibitor0.8778
P-glycoprotein inhibitor IINon-inhibitor0.9049
Renal organic cation transporterNon-inhibitor0.8003
CYP450 2C9 substrateNon-substrate0.8875
CYP450 2D6 substrateNon-substrate0.8294
CYP450 3A4 substrateNon-substrate0.6166
CYP450 1A2 substrateInhibitor0.9317
CYP450 2C9 inhibitorNon-inhibitor0.8746
CYP450 2D6 inhibitorNon-inhibitor0.8845
CYP450 2C19 inhibitorNon-inhibitor0.7726
CYP450 3A4 inhibitorNon-inhibitor0.6113
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5147
Ames testAMES toxic0.6177
CarcinogenicityNon-carcinogens0.8078
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4833 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9796
hERG inhibition (predictor II)Non-inhibitor0.857
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f92-0930000000-faf96410f81fe426a625
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0390000000-d5bd89beeac9f09488d7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0960000000-464fdbcbf95ce4caba9d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0900000000-2a0bd60e71ed4328bec7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-04153094afcd8a9e3b14
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-4900000000-30960d6b11911ce761ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0900000000-524b80be732442392610
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.0387
predicted
DeepCCS 1.0 (2019)
[M+H]+153.43427
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.43459
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Methionine 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
  1. 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