Zinc;[amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylidene]azanium

Identification

Name
Zinc;[amino-[2-[[5-[amino(azaniumylidene)methyl]benzimidazol-1-id-2-yl]methyl]benzimidazol-1-id-5-yl]methylidene]azanium
Accession Number
DB04008  (EXPT00628)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • bis(5-amidino-benzimidazolyl)methane zinc
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 397.772
Monoisotopic: 396.07893913
Chemical Formula
C17H16N8Zn
InChI Key
MXICWYSXOKPLOW-UHFFFAOYSA-P
InChI
InChI=1S/C17H14N8.Zn/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,(H6-2,18,19,20,21,22,23,24,25);/q-2;+2/p+2
IUPAC Name
zinc(2+) 5-[amino(iminiumyl)methyl]-2-({5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-1-id-2-yl}methyl)-1H-1,3-benzodiazol-1-ide
SMILES
[Zn++].NC(=[NH2+])C1=CC2=C([N-]C(CC3=NC4=C([N-]3)C=CC(=C4)C(N)=[NH2+])=N2)C=C1

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
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

References

General References
Not Available
External Links
PubChem Compound
131704266
PubChem Substance
46507506
PDBe Ligand
BAZ

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 Solubility0.25 mg/mLALOGPS
logP0.35ALOGPS
logP0.14ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.49ChemAxon
pKa (Strongest Basic)10.96ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area154.78 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.69 m3·mol-1ChemAxon
Polarizability36.24 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9181
Caco-2 permeable-0.6135
P-glycoprotein substrateSubstrate0.5121
P-glycoprotein inhibitor INon-inhibitor0.8039
P-glycoprotein inhibitor IINon-inhibitor0.6614
Renal organic cation transporterInhibitor0.5421
CYP450 2C9 substrateNon-substrate0.7633
CYP450 2D6 substrateNon-substrate0.7978
CYP450 3A4 substrateNon-substrate0.6477
CYP450 1A2 substrateInhibitor0.6865
CYP450 2C9 inhibitorNon-inhibitor0.6447
CYP450 2D6 inhibitorNon-inhibitor0.7161
CYP450 2C19 inhibitorInhibitor0.6577
CYP450 3A4 inhibitorInhibitor0.6695
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7154
Ames testNon AMES toxic0.6093
CarcinogenicityNon-carcinogens0.8633
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4308 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.97
hERG inhibition (predictor II)Non-inhibitor0.8184
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

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 March 01, 2020 19:17

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