NAV

5-Amidino-Benzimidazole

Identification

Generic Name
5-Amidino-Benzimidazole
DrugBank Accession Number
DB01939
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 161.1839
Monoisotopic: 161.082721308
Chemical Formula
C8H9N4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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 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
Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
1800
PubChem Substance
46509109
ChemSpider
1734
PDBe Ligand
ABI
PDB Entries
1c2k

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 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-MSsplash10-01ox-5900000000-5e28c8292cec73e44930
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]-133.61192
predicted
DeepCCS 1.0 (2019)
[M+H]+136.00749
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.04709
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-1
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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52