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

Identification

Name
IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
Accession Number
DB08758
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 226.234
Monoisotopic: 226.085460962
Chemical Formula
C12H10N4O
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
869249
PubChem Substance
99445229
ChemSpider
759059
BindingDB
50225275
ChEMBL
CHEMBL238659
HET
YE7
PDB Entries
2p98

Clinical Trials

Clinical Trials
Not Available

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)13.99ChemAxon
pKa (Strongest Basic)3.45ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Isoquinoline / Imidazo[1,2-a]pyridine / Imidazole-4-carbonyl group / N-substituted imidazole / Pyridine / Benzenoid / Azole / Imidazole / Vinylogous amide / Heteroaromatic compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on June 02, 2018 08:12