NAV

PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

Identification

Generic Name
PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)
DrugBank Accession Number
DB04760
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 410.4166
Monoisotopic: 410.155432314
Chemical Formula
C22H20F2N4O2
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 / Toluenes / Fluorobenzenes / Aryl fluorides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 3 more
Substituents
2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Fluorobenzene / Halobenzene
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
organofluorine compound, pyrimidinecarboxamide (CHEBI:44684)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PYFRREJCFXFNRR-UHFFFAOYSA-N
InChI
InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
IUPAC Name
N4,N6-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILES
CC1=C(F)C=CC(CNC(=O)C2=CC(=NC=N2)C(=O)NCC2=CC(C)=C(F)C=C2)=C1

References

General References
Not Available
PubChem Compound
5289110
PubChem Substance
46504472
ChemSpider
4451139
BindingDB
16596
ChEMBL
CHEMBL514794
ZINC
ZINC000012504498
PDBe Ligand
PB4
PDB Entries
1xud

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 Solubility0.00301 mg/mLALOGPS
logP2.67ALOGPS
logP3.73Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.1Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.98 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity109.67 m3·mol-1Chemaxon
Polarizability42.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9462
Blood Brain Barrier+0.9422
Caco-2 permeable-0.5546
P-glycoprotein substrateSubstrate0.5383
P-glycoprotein inhibitor INon-inhibitor0.5412
P-glycoprotein inhibitor IINon-inhibitor0.9334
Renal organic cation transporterNon-inhibitor0.7726
CYP450 2C9 substrateNon-substrate0.8631
CYP450 2D6 substrateNon-substrate0.8404
CYP450 3A4 substrateNon-substrate0.5959
CYP450 1A2 substrateNon-inhibitor0.595
CYP450 2C9 inhibitorNon-inhibitor0.767
CYP450 2D6 inhibitorNon-inhibitor0.9001
CYP450 2C19 inhibitorInhibitor0.5604
CYP450 3A4 inhibitorInhibitor0.6086
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6776
Ames testNon AMES toxic0.7124
CarcinogenicityNon-carcinogens0.8169
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3431 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9804
hERG inhibition (predictor II)Inhibitor0.639
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/MSsplash10-03di-0030900000-052f93b0fc59feef38fa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0323900000-da67c050bd6aba13a998
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-060c-3595500000-6b17d3ca4a7e261f57b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-6590100000-629a62490d89689dc8c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0913100000-db40935bd0a2758e7481
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0699-7930000000-c2f08464c5de544abc77
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]-202.51877
predicted
DeepCCS 1.0 (2019)
[M+H]+204.87677
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.96991
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