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Identification
NameNaphthyridine Inhibitor
Accession NumberDB04434  (EXPT00199)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 289.3345
Monoisotopic: 289.132745505
Chemical FormulaC17H15N5
InChI KeyYRBHUKMLAGQYHS-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3
IUPAC Name
2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine
SMILES
CC1=CC=CC(=N1)C1=C(CNN1)C1=CC=C2N=CC=CC2=N1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthyridines
Sub ClassNot Available
Direct ParentNaphthyridines
Alternative Parents
Substituents
  • Naphthyridine
  • Methylpyridine
  • Pyridine
  • Heteroaromatic compound
  • Pyrazoline
  • Azacycle
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Hydrazine derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7989
Caco-2 permeable-0.5829
P-glycoprotein substrateSubstrate0.7247
P-glycoprotein inhibitor INon-inhibitor0.6047
P-glycoprotein inhibitor IINon-inhibitor0.9002
Renal organic cation transporterNon-inhibitor0.5502
CYP450 2C9 substrateNon-substrate0.8467
CYP450 2D6 substrateNon-substrate0.8011
CYP450 3A4 substrateSubstrate0.5276
CYP450 1A2 substrateInhibitor0.7858
CYP450 2C9 substrateNon-inhibitor0.5961
CYP450 2D6 substrateNon-inhibitor0.7458
CYP450 2C19 substrateNon-inhibitor0.5323
CYP450 3A4 substrateNon-inhibitor0.6177
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8642
Ames testNon AMES toxic0.6044
CarcinogenicityNon-carcinogens0.7712
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5857 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8585
hERG inhibition (predictor II)Non-inhibitor0.618
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0374 mg/mLALOGPS
logP2.03ALOGPS
logP1.51ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)4.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.73 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.25 m3·mol-1ChemAxon
Polarizability31.24 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. TGF-beta receptor type-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
TGF-beta receptor type-1 P36897 Details

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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24