PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]

Identification

Name
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]
Accession Number
DB04761
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: 348.3586
Monoisotopic: 348.133473786
Chemical Formula
C18H16N6O2
InChI Key
NHPBWKYFMTXWAA-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
IUPAC Name
N4,N6-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide
SMILES
O=C(NCC1=CC=CN=C1)C1=CC(=NC=N1)C(=O)NCC1=CN=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCollagenase 3Not 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
5289111
PubChem Substance
46507115
ChemSpider
4451140
BindingDB
16592
ChEBI
593538
ChEMBL
CHEMBL468900
HET
PB5
PDB Entries
1xur

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 Solubility0.0199 mg/mLALOGPS
logP0.23ALOGPS
logP-0.016ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.03ChemAxon
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.76 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.84 m3·mol-1ChemAxon
Polarizability36.04 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9465
Blood Brain Barrier+0.9504
Caco-2 permeable+0.5111
P-glycoprotein substrateNon-substrate0.5661
P-glycoprotein inhibitor INon-inhibitor0.8178
P-glycoprotein inhibitor IINon-inhibitor0.9623
Renal organic cation transporterNon-inhibitor0.7386
CYP450 2C9 substrateNon-substrate0.8504
CYP450 2D6 substrateNon-substrate0.7856
CYP450 3A4 substrateNon-substrate0.7619
CYP450 1A2 substrateNon-inhibitor0.5603
CYP450 2C9 inhibitorNon-inhibitor0.7851
CYP450 2D6 inhibitorNon-inhibitor0.9605
CYP450 2C19 inhibitorNon-inhibitor0.6012
CYP450 3A4 inhibitorNon-inhibitor0.7561
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5
Ames testNon AMES toxic0.7964
CarcinogenicityNon-carcinogens0.8914
BiodegradationNot ready biodegradable0.9441
Rat acute toxicity2.1571 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9702
hERG inhibition (predictor II)Non-inhibitor0.7518
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 pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyrimidinecarboxylic acids and derivatives
Alternative Parents
2-heteroaryl carboxamides / Pyridines and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Pyrimidine-6-carboxylic acid or derivatives / 2-heteroaryl carboxamide / Pyridine / Heteroaromatic compound / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Azacycle / Organic nitrogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridines, pyrimidinecarboxamide (CHEBI:593538)

Targets

Details
1. Collagenase 3
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 co...
Gene Name
MMP13
Uniprot ID
P45452
Uniprot Name
Collagenase 3
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]

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:32