4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE

Identification

Name
4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE
Accession Number
DB07809
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: 344.4097
Monoisotopic: 344.163711282
Chemical Formula
C21H20N4O
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHuman
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
17758361
PubChem Substance
99444280
ChemSpider
22377215
HET
G44
PDB Entries
2pks

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 Solubility0.00561 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 RuleNoChemAxon
MDDR-like RuleYesChemAxon
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)

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 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzylamines
Direct Parent
2-benzylaminopyridines
Alternative Parents
Aryl-phenylketones / Pyridinecarboxylic acids and derivatives / Benzoyl derivatives / Toluenes / Secondary alkylarylamines / Aminopyridines and derivatives / Imidolactams / Heteroaromatic compounds / Carboximidamides / Carboxamidines
show 4 more
Substituents
2-benzylaminopyridine / Aryl-phenylketone / Pyridine carboxylic acid or derivatives / Benzoyl / Aryl ketone / Aminopyridine / Secondary aliphatic/aromatic amine / Toluene / Pyridine / Imidolactam
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
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]

Drug created on September 15, 2010 15:26 / Updated on December 01, 2017 15:56