2-Amino-5-Hydroxy-Benzimidazole

Identification

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Name
2-Amino-5-Hydroxy-Benzimidazole
Accession Number
DB03729  (EXPT00052)
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: 149.15
Monoisotopic: 149.058911861
Chemical Formula
C7H7N3O
InChI Key
FNSYWIPPPFVBAV-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
IUPAC Name
2-imino-2,3-dihydro-1H-1,3-benzodiazol-5-ol
SMILES
OC1=CC2=C(NC(=N)N2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UUrokinase-type plasminogen activatorNot AvailableHumans
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
162636
PubChem Substance
46505274
ChemSpider
142787
BindingDB
50092659
ChEMBL
CHEMBL126589
HET
172
PDB Entries
1fv9 / 3kr0

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 Solubility2.23 mg/mLALOGPS
logP0.45ALOGPS
logP0.49ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.04ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area68.14 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.45 m3·mol-1ChemAxon
Polarizability14.77 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9926
Blood Brain Barrier+0.9525
Caco-2 permeable-0.5806
P-glycoprotein substrateNon-substrate0.6803
P-glycoprotein inhibitor INon-inhibitor0.974
P-glycoprotein inhibitor IINon-inhibitor0.9234
Renal organic cation transporterNon-inhibitor0.8156
CYP450 2C9 substrateNon-substrate0.8583
CYP450 2D6 substrateNon-substrate0.7683
CYP450 3A4 substrateNon-substrate0.7908
CYP450 1A2 substrateInhibitor0.56
CYP450 2C9 inhibitorNon-inhibitor0.8776
CYP450 2D6 inhibitorNon-inhibitor0.6987
CYP450 2C19 inhibitorNon-inhibitor0.852
CYP450 3A4 inhibitorNon-inhibitor0.8704
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.939
Ames testAMES toxic0.8411
CarcinogenicityNon-carcinogens0.9343
BiodegradationNot ready biodegradable0.9812
Rat acute toxicity2.3367 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7798
hERG inhibition (predictor II)Non-inhibitor0.9326
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 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
1-hydroxy-2-unsubstituted benzenoids / Aminoimidazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Benzimidazole / 1-hydroxy-2-unsubstituted benzenoid / Aminoimidazole / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Azacycle / Amine / Primary amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Specifically cleaves the zymogen plasminogen to form the active enzyme plasmin.
Gene Name
PLAU
Uniprot ID
P00749
Uniprot Name
Urokinase-type plasminogen activator
Molecular Weight
48507.09 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:55