Bis(5-Amidino-Benzimidazolyl)Methane

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Bis(5-Amidino-Benzimidazolyl)Methane
Accession Number
DB01705  (EXPT00620)
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: 335.3864
Monoisotopic: 335.173267648
Chemical Formula
C17H19N8
InChI Key
QZKOOEFIMWKZPK-UHFFFAOYSA-Q
InChI
InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
IUPAC Name
{amino[2-({6-[azaniumyl(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)-1H-1,3-benzodiazol-6-yl]methylidene}azanium
SMILES
NC(=[NH2+])C1=CC2=C(C=C1)N=C(CC1=NC3=C(N1)C=C(C=C3)C([NH3+])=[NH2+])N2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
UBotulinum neurotoxin type BNot AvailableClostridium botulinum
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
131704176
PubChem Substance
46505413
ChemSpider
4911107
HET
BAB
PDB Entries
1c1s / 1c1t / 1c1v / 1g9a / 1g9b / 1g9c / 1g9d / 1xug / 1xuk

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 Solubility0.00536 mg/mLALOGPS
logP0.64ALOGPS
logP-0.22ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.94ChemAxon
pKa (Strongest Basic)11.3ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.2 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity128.76 m3·mol-1ChemAxon
Polarizability37.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8106
Blood Brain Barrier+0.8706
Caco-2 permeable-0.8728
P-glycoprotein substrateSubstrate0.5405
P-glycoprotein inhibitor INon-inhibitor0.946
P-glycoprotein inhibitor IINon-inhibitor0.714
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.7882
CYP450 2D6 substrateNon-substrate0.7463
CYP450 3A4 substrateNon-substrate0.7342
CYP450 1A2 substrateInhibitor0.559
CYP450 2C9 inhibitorNon-inhibitor0.7089
CYP450 2D6 inhibitorNon-inhibitor0.6986
CYP450 2C19 inhibitorNon-inhibitor0.7408
CYP450 3A4 inhibitorInhibitor0.6154
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6071
Ames testNon AMES toxic0.7282
CarcinogenicityNon-carcinogens0.9012
BiodegradationNot ready biodegradable0.9941
Rat acute toxicity2.5450 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9812
hERG inhibition (predictor II)Non-inhibitor0.7775
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 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 / 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. 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]
  3. 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]
Kind
Protein
Organism
Clostridium botulinum
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Botulinum toxin acts by inhibiting neurotransmitter release. It binds to peripheral neuronal synapses, is internalized and moves by retrograde transport up the axon into the spinal cord where it ca...
Gene Name
botB
Uniprot ID
P10844
Uniprot Name
Botulinum neurotoxin type B
Molecular Weight
150801.16 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 August 02, 2019 06:53