NAV

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

Identification

Generic Name
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE]
DrugBank Accession Number
DB04761
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 348.3586
Monoisotopic: 348.133473786
Chemical Formula
C18H16N6O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCollagenase 3Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Azacycle / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyridines, pyrimidinecarboxamide (CHEBI:593538)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-yl)methyl]pyrimidine-4,6-dicarboxamide
SMILES
O=C(NCC1=CC=CN=C1)C1=CC(=NC=N1)C(=O)NCC1=CN=CC=C1

References

General References
Not Available
PubChem Compound
5289111
PubChem Substance
46507115
ChemSpider
4451140
BindingDB
16592
ChEBI
593538
ChEMBL
CHEMBL468900
ZINC
ZINC000012504499
PDBe Ligand
PB5
PDB Entries
1xur

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-000l-0950000000-b014ed7e28e7df28807e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-2916000000-fb96957be34a179b350f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-1079000000-c41d2a408f935e5df74a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052r-0911000000-f9a21f2f35bace5fc986
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3913000000-002834a76c84895a87e2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-1900000000-be0251dda81c3df56bd8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.08395
predicted
DeepCCS 1.0 (2019)
[M+H]+180.44196
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.45258
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Collagenase 3
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52