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Identification
Name4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE
Accession NumberDB07809
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 344.4097
Monoisotopic: 344.163711282
Chemical FormulaC21H20N4O
InChI KeyInChIKey=MBJYEMUMDMGQQC-UHFFFAOYSA-N
InChI
InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)
IUPAC Name
4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzene-1-carboximidamide
SMILES
CC1=CC=CC(=C1)C(=O)C1=CC=NC(NCC2=CC=C(C=C2)C(N)=N)=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pyridine carboxylic acid or derivatives
  • Acetophenone
  • Aryl ketone
  • Phenylmethylamine
  • Benzylamine
  • Benzoyl
  • Toluene
  • Secondary aliphatic/aromatic amine
  • Aminopyridine
  • Imidolactam
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Carboximidamide
  • Secondary amine
  • Carboxylic acid amidine
  • Amidine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.96
Blood Brain Barrier+0.9571
Caco-2 permeable-0.5874
P-glycoprotein substrateSubstrate0.5084
P-glycoprotein inhibitor INon-inhibitor0.9364
P-glycoprotein inhibitor IIInhibitor0.5799
Renal organic cation transporterNon-inhibitor0.5059
CYP450 2C9 substrateNon-substrate0.7424
CYP450 2D6 substrateNon-substrate0.7432
CYP450 3A4 substrateNon-substrate0.7375
CYP450 1A2 substrateNon-inhibitor0.5868
CYP450 2C9 inhibitorNon-inhibitor0.9511
CYP450 2D6 inhibitorNon-inhibitor0.6472
CYP450 2C19 inhibitorNon-inhibitor0.8029
CYP450 3A4 inhibitorNon-inhibitor0.7547
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6764
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.7613
BiodegradationNot ready biodegradable0.9877
Rat acute toxicity2.9102 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.952
hERG inhibition (predictor II)Non-inhibitor0.7249
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00561 mg/mLALOGPS
logP3.12ALOGPS
logP3.44ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)19.32ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area91.86 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.31 m3·mol-1ChemAxon
Polarizability36.75 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Thrombospondin receptor activity
Specific Function:
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing.
Gene Name:
F2
Uniprot ID:
P00734
Molecular Weight:
70036.295 Da
References
  1. 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 ]
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Drug created on September 15, 2010 15:26 / Updated on August 17, 2016 12:24