Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
NameNaphthyridine Inhibitor
Accession NumberDB04434  (EXPT00199)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 289.3345
Monoisotopic: 289.132745505
Chemical FormulaC17H15N5
InChI KeyInChIKey=YRBHUKMLAGQYHS-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassNaphthyridines
SubclassNot Available
Direct parentNaphthyridines
Alternative parentsPyridines and Derivatives; Pyrazolines; Polyamines; Hydrazines and Derivatives
Substituentspyridine; pyrazoline; polyamine; organonitrogen compound; hydrazine derivative
Classification descriptionThis compound belongs to the naphthyridines. These are compounds containing a naphthyridine moeity, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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.
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.7989
Caco-2 permeable - 0.5829
P-glycoprotein substrate Substrate 0.7247
P-glycoprotein inhibitor I Non-inhibitor 0.6047
P-glycoprotein inhibitor II Non-inhibitor 0.9002
Renal organic cation transporter Non-inhibitor 0.5502
CYP450 2C9 substrate Non-substrate 0.8467
CYP450 2D6 substrate Non-substrate 0.8011
CYP450 3A4 substrate Substrate 0.5276
CYP450 1A2 substrate Inhibitor 0.7858
CYP450 2C9 substrate Non-inhibitor 0.5961
CYP450 2D6 substrate Non-inhibitor 0.7458
CYP450 2C19 substrate Non-inhibitor 0.5323
CYP450 3A4 substrate Non-inhibitor 0.6177
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8642
Ames test Non AMES toxic 0.6044
Carcinogenicity Non-carcinogens 0.7712
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5857 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8585
hERG inhibition (predictor II) Non-inhibitor 0.618
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.74e-02 g/lALOGPS
logP2.03ALOGPS
logP1.51ChemAxon
logS-3.9ALOGPS
pKa (strongest basic)4.45ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area62.73ChemAxon
rotatable bond count2ChemAxon
refractivity105.25ChemAxon
polarizability31.24ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5287512
PubChem Substance46505221
ChemSpider4449875
HET460
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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