Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone

Identification

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Name
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone
Accession Number
DB03213  (EXPT00623)
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: 348.3619
Monoisotopic: 348.144707174
Chemical Formula
C17H16N8O
InChI Key
VVVXDHROXQUONB-UHFFFAOYSA-P
InChI
InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
IUPAC Name
{azaniumyl[2-(6-carbamimidoyl-1H-1,3-benzodiazole-2-carbonyl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
SMILES
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(=O)C1=NC2=C(N1)C=CC(=C2)C([NH3+])=[NH2+]

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
131704234
PubChem Substance
46505794
ChemSpider
2193
HET
BAK
PDB Entries
1c2d / 1c2e / 1c2h / 1c2i / 1c2j

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 Solubility0.00839 mg/mLALOGPS
logP0.49ALOGPS
logP-3.4ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)7.47ChemAxon
pKa (Strongest Basic)11.5ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area177.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity128.85 m3·mol-1ChemAxon
Polarizability37.64 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.937
Blood Brain Barrier+0.8963
Caco-2 permeable-0.8074
P-glycoprotein substrateNon-substrate0.5231
P-glycoprotein inhibitor INon-inhibitor0.9389
P-glycoprotein inhibitor IINon-inhibitor0.5101
Renal organic cation transporterNon-inhibitor0.6468
CYP450 2C9 substrateNon-substrate0.7798
CYP450 2D6 substrateNon-substrate0.8095
CYP450 3A4 substrateNon-substrate0.7346
CYP450 1A2 substrateInhibitor0.6113
CYP450 2C9 inhibitorNon-inhibitor0.7956
CYP450 2D6 inhibitorNon-inhibitor0.8711
CYP450 2C19 inhibitorNon-inhibitor0.6864
CYP450 3A4 inhibitorNon-inhibitor0.8273
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5628
Ames testNon AMES toxic0.5249
CarcinogenicityNon-carcinogens0.9103
BiodegradationNot ready biodegradable0.9876
Rat acute toxicity2.5745 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9843
hERG inhibition (predictor II)Non-inhibitor0.777
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
Aryl ketones / Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Benzimidazole / Aryl ketone / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Ketone / Amidine / Carboxylic acid amidine / Azacycle
show 10 more
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]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:15