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

Identification

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Name
Bis(5-Amidino-2-Benzimidazolyl)Methane Ketone Hydrate
Accession Number
DB04301  (EXPT00621)
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: 366.3772
Monoisotopic: 366.15527186
Chemical Formula
C17H18N8O2
InChI Key
ZLAHDRAQCSQPOC-UHFFFAOYSA-P
InChI
InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
IUPAC Name
[azaniumyl({2-[(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)dihydroxymethyl]-1H-1,3-benzodiazol-6-yl})methylidene]azanium
SMILES
NC(=N)C1=CC2=C(C=C1)N=C(N2)C(O)(O)C1=NC2=C(N1)C=C(C=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
131704276
PubChem Substance
46509181
ChemSpider
2292
HET
BAH
PDB Entries
1c1w / 1c2f / 1c2g

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 Solubility0.0357 mg/mLALOGPS
logP0.25ALOGPS
logP-2.6ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.55ChemAxon
pKa (Strongest Basic)12.46ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area200.92 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity130.84 m3·mol-1ChemAxon
Polarizability38.78 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6077
Blood Brain Barrier+0.7966
Caco-2 permeable-0.7471
P-glycoprotein substrateNon-substrate0.5335
P-glycoprotein inhibitor INon-inhibitor0.9827
P-glycoprotein inhibitor IINon-inhibitor0.9199
Renal organic cation transporterNon-inhibitor0.8028
CYP450 2C9 substrateNon-substrate0.7679
CYP450 2D6 substrateNon-substrate0.7959
CYP450 3A4 substrateNon-substrate0.7371
CYP450 1A2 substrateNon-inhibitor0.7016
CYP450 2C9 inhibitorNon-inhibitor0.8519
CYP450 2D6 inhibitorNon-inhibitor0.8558
CYP450 2C19 inhibitorNon-inhibitor0.7515
CYP450 3A4 inhibitorNon-inhibitor0.8295
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8585
Ames testNon AMES toxic0.6677
CarcinogenicityNon-carcinogens0.899
BiodegradationNot ready biodegradable0.9829
Rat acute toxicity2.7083 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9944
hERG inhibition (predictor II)Non-inhibitor0.8003
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 / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols / Organic cations
Substituents
Benzimidazole / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Amidine / Carboxylic acid amidine / Carboximidamide / Azacycle / Aromatic alcohol
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 07:31