5-Amidino-Benzimidazole

Identification

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Name
5-Amidino-Benzimidazole
Accession Number
DB01939  (EXPT00397)
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: 161.1839
Monoisotopic: 161.082721308
Chemical Formula
C8H9N4
InChI Key
UHGFPMUGEQINGV-UHFFFAOYSA-O
InChI
InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1
IUPAC Name
[amino(1H-1,3-benzodiazol-6-yl)methylidene]azanium
SMILES
NC(=[NH2+])C1=CC2=C(C=C1)N=CN2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
1800
PubChem Substance
46509109
ChemSpider
1734
HET
ABI
PDB Entries
1c2k

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 Solubility1.86 mg/mLALOGPS
logP-0.58ALOGPS
logP-0.19ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)10.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area80.29 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.44 m3·mol-1ChemAxon
Polarizability16.75 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8693
Blood Brain Barrier+0.9212
Caco-2 permeable-0.8223
P-glycoprotein substrateNon-substrate0.6254
P-glycoprotein inhibitor INon-inhibitor0.9843
P-glycoprotein inhibitor IINon-inhibitor0.9243
Renal organic cation transporterNon-inhibitor0.6777
CYP450 2C9 substrateNon-substrate0.8577
CYP450 2D6 substrateNon-substrate0.8071
CYP450 3A4 substrateNon-substrate0.815
CYP450 1A2 substrateNon-inhibitor0.7534
CYP450 2C9 inhibitorNon-inhibitor0.906
CYP450 2D6 inhibitorNon-inhibitor0.9402
CYP450 2C19 inhibitorNon-inhibitor0.9209
CYP450 3A4 inhibitorNon-inhibitor0.8835
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9419
Ames testNon AMES toxic0.8225
CarcinogenicityNon-carcinogens0.9293
BiodegradationNot ready biodegradable0.9807
Rat acute toxicity2.6973 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9826
hERG inhibition (predictor II)Non-inhibitor0.9387
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
Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives / Organic cations
Substituents
Benzimidazole / Benzenoid / Heteroaromatic compound / Imidazole / Azole / Azacycle / Carboximidamide / Carboxylic acid amidine / Amidine / Organic nitrogen compound
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
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 June 13, 2005 07:24 / Updated on June 04, 2019 05:24