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Identification
NamePYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)
Accession NumberDB04759
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: 374.4357
Monoisotopic: 374.174275968
Chemical FormulaC22H22N4O2
InChI KeyGTBUZLPQANSGGE-UHFFFAOYSA-N
InChI
InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
IUPAC Name
N4,N6-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES
CC1=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC=CC(C)=C2)=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Collagenase 3ProteinunknownNot AvailableHumanP45452 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9433
Blood Brain Barrier+0.9347
Caco-2 permeable+0.5114
P-glycoprotein substrateSubstrate0.5218
P-glycoprotein inhibitor INon-inhibitor0.7261
P-glycoprotein inhibitor IINon-inhibitor0.9367
Renal organic cation transporterNon-inhibitor0.7713
CYP450 2C9 substrateNon-substrate0.8389
CYP450 2D6 substrateNon-substrate0.8057
CYP450 3A4 substrateNon-substrate0.6578
CYP450 1A2 substrateNon-inhibitor0.5906
CYP450 2C9 inhibitorNon-inhibitor0.8237
CYP450 2D6 inhibitorNon-inhibitor0.9643
CYP450 2C19 inhibitorNon-inhibitor0.587
CYP450 3A4 inhibitorNon-inhibitor0.6745
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5702
Ames testNon AMES toxic0.8419
CarcinogenicityNon-carcinogens0.8414
BiodegradationNot ready biodegradable0.9696
Rat acute toxicity2.2287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9756
hERG inhibition (predictor II)Non-inhibitor0.6456
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 Solubility0.00751 mg/mLALOGPS
logP1.97ALOGPS
logP3.45ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.34ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.98 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity109.24 m3·mol-1ChemAxon
Polarizability41.81 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidinecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pyrimidine-6-carboxylic acid or derivatives
  • Phenylmethylamine
  • Benzylamine
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III collagen, but has the highest activity with soluble type II collagen. Can also degrade collagen type IV, type XIV and type X. May also function by activating or degrading key regulatory proteins, such a...
Gene Name:
MMP13
Uniprot ID:
P45452
Molecular Weight:
53819.32 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 11, 2007 11:49 / Updated on August 17, 2016 12:24