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

Identification

Generic Name
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
DrugBank Accession Number
DB08384
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 392.4525
Monoisotopic: 392.163711282
Chemical Formula
C25H20N4O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10ANot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RQDDHVVAAJVVKM-UHFFFAOYSA-N
InChI
InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
IUPAC Name
2-[(4-{4-[(pyridin-4-yl)methyl]-1H-pyrazol-3-yl}phenoxy)methyl]quinoline
SMILES
C(OC1=CC=C(C=C1)C1=NNC=C1CC1=CC=NC=C1)C1=NC2=CC=CC=C2C=C1

References

General References
Not Available
PubChem Compound
44141871
PubChem Substance
99444855
ChemSpider
24626565
BindingDB
31590
ChEMBL
CHEMBL562317
ZINC
ZINC000043071709
PDBe Ligand
PF6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00182 mg/mLALOGPS
logP4.83ALOGPS
logP4.99Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)15.62Chemaxon
pKa (Strongest Basic)5.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.69 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity116.56 m3·mol-1Chemaxon
Polarizability43.28 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.994
Caco-2 permeable-0.5747
P-glycoprotein substrateNon-substrate0.6761
P-glycoprotein inhibitor INon-inhibitor0.7528
P-glycoprotein inhibitor IINon-inhibitor0.5543
Renal organic cation transporterInhibitor0.5059
CYP450 2C9 substrateNon-substrate0.8297
CYP450 2D6 substrateNon-substrate0.7539
CYP450 3A4 substrateSubstrate0.5258
CYP450 1A2 substrateInhibitor0.9338
CYP450 2C9 inhibitorInhibitor0.6561
CYP450 2D6 inhibitorNon-inhibitor0.5513
CYP450 2C19 inhibitorInhibitor0.8283
CYP450 3A4 inhibitorInhibitor0.8543
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9656
Ames testNon AMES toxic0.6511
CarcinogenicityNon-carcinogens0.9263
BiodegradationNot ready biodegradable0.9917
Rat acute toxicity2.3617 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8547
hERG inhibition (predictor II)Non-inhibitor0.6998
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/MSsplash10-0006-0904000000-40886b5583c4c1869f66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0409000000-7b1b43247807c7bd9d84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0109000000-22c9ab217a90f108d55f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2209000000-818db6b247a988afb32e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-6879000000-a11ec663adb4a0d1045d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-1925000000-3ea8304262aa4ce4c0f1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.06407
predicted
DeepCCS 1.0 (2019)
[M+H]+190.42207
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.15863
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52