Naphthyridine Inhibitor

Identification

Name
Naphthyridine Inhibitor
Accession Number
DB04434  (EXPT00199)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 289.3345
Monoisotopic: 289.132745505
Chemical Formula
C17H15N5
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTGF-beta receptor type-1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287512
PubChem Substance
46505221
ChemSpider
4449875
HET
460
PDB Entries
1vjy

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0374 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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Naphthyridines
Direct Parent
Naphthyridines
Alternative Parents
Methylpyridines / Pyrazolines / Heteroaromatic compounds / Azacyclic compounds / Alkylhydrazines / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Naphthyridine / Methylpyridine / Pyridine / Heteroaromatic compound / Pyrazoline / Alkylhydrazine / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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. Tra...
Gene Name
TGFBR1
Uniprot ID
P36897
Uniprot Name
TGF-beta receptor type-1
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 December 01, 2017 15:27