Bis(5-Amidino-Benzimidazolyl)Methanone Zinc

Identification

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Name
Bis(5-Amidino-Benzimidazolyl)Methanone Zinc
Accession Number
DB03443  (EXPT00740)
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: 415.787
Monoisotopic: 414.089503816
Chemical Formula
C17H18N8OZn
InChI Key
ZZTKUHCUDLEGEN-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N8O.Zn/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;/h1-6,14-15H,18-21H2,(H,22,24)(H,23,25);/q;+2
IUPAC Name
7,17-bis(diaminomethyl)-12-oxo-1λ⁵,3λ⁵,10,14-tetraaza-2-zincapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]icosa-1(13),3(11),4(9),5,7,15(20),16,18-octaene-1,3-bis(ylium)
SMILES
NC(N)C1=CC2=C(C=C1)[N+]1=C(N2)C(=O)C2=[N+]([Zn]1)C1=C(N2)C=C(C=C1)C(N)N

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
131704246
PubChem Substance
46507713
ChemSpider
22376673
HET
BOZ

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 Solubility0.0112 mg/mLALOGPS
logP-1.8ALOGPS
logP-10ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
pKa (Strongest Basic)7.97ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area160.49 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.85 m3·mol-1ChemAxon
Polarizability41.35 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9582
Caco-2 permeable+0.5081
P-glycoprotein substrateNon-substrate0.5891
P-glycoprotein inhibitor INon-inhibitor0.8334
P-glycoprotein inhibitor IINon-inhibitor0.6585
Renal organic cation transporterNon-inhibitor0.7384
CYP450 2C9 substrateNon-substrate0.7894
CYP450 2D6 substrateNon-substrate0.838
CYP450 3A4 substrateNon-substrate0.6815
CYP450 1A2 substrateInhibitor0.6982
CYP450 2C9 inhibitorNon-inhibitor0.6362
CYP450 2D6 inhibitorNon-inhibitor0.7941
CYP450 2C19 inhibitorInhibitor0.7056
CYP450 3A4 inhibitorNon-inhibitor0.5324
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8152
Ames testAMES toxic0.5874
CarcinogenicityNon-carcinogens0.9125
BiodegradationNot ready biodegradable0.9898
Rat acute toxicity2.3773 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9668
hERG inhibition (predictor II)Non-inhibitor0.7398
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 June 04, 2019 05:51