Identification
Name2-(2-Oxo-1,2-Dihydro-Pyridin-3-Yl)-1h-Benzoimidazole-5-Carboxamidine
Accession NumberDB04442  (EXPT00015)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 254.2673
Monoisotopic: 254.104185031
Chemical FormulaC13H12N5O
InChI KeyPUOKYJMONGPAIM-UHFFFAOYSA-O
InChI
InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6H,(H3,14,15)(H,16,19)(H,17,18)/p+1
IUPAC Name
{amino[2-(2-hydroxypyridin-3-yl)-1H-1,3-benzodiazol-5-yl]methylidene}azanium
SMILES
NC(=[NH2+])C1=CC2=C(NC(=N2)C2=C(O)N=CC=C2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Trypsin-1ProteinunknownNot AvailableHumanP07477 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.224 mg/mLALOGPS
logP0.23ALOGPS
logP0.68ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area113.41 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity92.68 m3·mol-1ChemAxon
Polarizability26.86 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8901
Blood Brain Barrier+0.9357
Caco-2 permeable-0.6879
P-glycoprotein substrateNon-substrate0.6081
P-glycoprotein inhibitor INon-inhibitor0.9155
P-glycoprotein inhibitor IINon-inhibitor0.9199
Renal organic cation transporterNon-inhibitor0.7245
CYP450 2C9 substrateNon-substrate0.7512
CYP450 2D6 substrateNon-substrate0.8086
CYP450 3A4 substrateNon-substrate0.5961
CYP450 1A2 substrateInhibitor0.8437
CYP450 2C9 inhibitorNon-inhibitor0.8562
CYP450 2D6 inhibitorNon-inhibitor0.8246
CYP450 2C19 inhibitorNon-inhibitor0.6655
CYP450 3A4 inhibitorNon-inhibitor0.8124
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8259
Ames testNon AMES toxic0.5683
CarcinogenicityNon-carcinogens0.9279
BiodegradationNot ready biodegradable0.9941
Rat acute toxicity2.5867 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.995
hERG inhibition (predictor II)Non-inhibitor0.692
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Human
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 against all of these substrates.
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 11, 2017 20:55