Identification
NameNaphthyridine Inhibitor
Accession NumberDB04434  (EXPT00199)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot 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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
TGF-beta receptor type-1ProteinunknownNot AvailableHumanP36897 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 inhibitorNon-inhibitor0.5961
CYP450 2D6 inhibitorNon-inhibitor0.7458
CYP450 2C19 inhibitorNon-inhibitor0.5323
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDiazanaphthalenes
Direct ParentNaphthyridines
Alternative ParentsMethylpyridines / Pyrazolines / Heteroaromatic compounds / Azacyclic compounds / Alkylhydrazines / Organopnictogen compounds / Hydrocarbon derivatives
SubstituentsNaphthyridine / Methylpyridine / Pyridine / Heteroaromatic compound / Pyrazoline / Alkylhydrazine / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Type ii transforming growth factor beta receptor binding
Specific Function:
Transmembrane serine/threonine kinase forming with the TGF-beta type II serine/threonine kinase receptor, TGFBR2, the non-promiscuous receptor for the TGF-beta cytokines TGFB1, TGFB2 and TGFB3. Transduces the TGFB1, TGFB2 and TGFB3 signal from the cell surface to the cytoplasm and is thus regulating a plethora of physiological and pathological processes including cell cycle arrest in epithelial...
Gene Name:
TGFBR1
Uniprot ID:
P36897
Molecular Weight:
55959.18 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 June 13, 2005 07:24 / Updated on June 11, 2017 20:55