2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

Identification

Name
2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
Accession Number
DB08387
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
MP-10
Categories
Not Available
UNII
R9Y8EY0G42
CAS number
Not Available
Weight
Average: 392.4525
Monoisotopic: 392.163711282
Chemical Formula
C25H20N4O
InChI Key
AZEXWHKOMMASPA-UHFFFAOYSA-N
InChI
InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
IUPAC Name
2-{4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
SMILES
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10ANot 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
11581936
PubChem Substance
99444858
ChemSpider
9756702
BindingDB
31592
ChEMBL
CHEMBL562318
HET
PF9
PDB Entries
3hr1

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 Solubility0.00149 mg/mLALOGPS
logP5.01ALOGPS
logP4.67ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)4.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.83 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity127.18 m3·mol-1ChemAxon
Polarizability43.9 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.993
Caco-2 permeable+0.6104
P-glycoprotein substrateNon-substrate0.679
P-glycoprotein inhibitor INon-inhibitor0.5662
P-glycoprotein inhibitor IIInhibitor0.8714
Renal organic cation transporterInhibitor0.6129
CYP450 2C9 substrateNon-substrate0.7196
CYP450 2D6 substrateNon-substrate0.6791
CYP450 3A4 substrateSubstrate0.6687
CYP450 1A2 substrateInhibitor0.8023
CYP450 2C9 inhibitorInhibitor0.6659
CYP450 2D6 inhibitorNon-inhibitor0.7439
CYP450 2C19 inhibitorInhibitor0.7536
CYP450 3A4 inhibitorInhibitor0.6054
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9682
Ames testNon AMES toxic0.6614
CarcinogenicityNon-carcinogens0.9475
BiodegradationNot ready biodegradable0.9877
Rat acute toxicity2.2528 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8211
hERG inhibition (predictor II)Non-inhibitor0.6704
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Quinolines and derivatives / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Pyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Phenylpyrazole / Quinoline / Phenoxy compound / Phenol ether / Alkyl aryl ether / Monocyclic benzene moiety / Benzenoid / Pyridine / Heteroaromatic compound / Ether
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. Can hydrolyze both cAMP and cGMP, but has higher affinity for cAMP and is more efficient wit...
Gene Name
PDE10A
Uniprot ID
Q9Y233
Uniprot Name
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Molecular Weight
88411.71 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 September 15, 2010 15:31 / Updated on December 01, 2017 16:04