NAV

Mardepodect

Identification

Generic Name
Mardepodect
DrugBank Accession Number
DB08387
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 392.4525
Monoisotopic: 392.163711282
Chemical Formula
C25H20N4O
Synonyms
  • 2-[4-(1-Methyl-4-pyridin-4-yl-lH-pyrazol-3-yl)-phenoxymethyl]-quinoline succinic acid
  • Mardepodect
External IDs
  • MP-10
  • PF 2545920
  • PF-02545920
  • PF-0254920
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Mardepodect succinateTJ5KAZ8T5G1037309-45-7AVSAEIJRBBJXNR-UHFFFAOYSA-N

Categories

Drug Categories
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
R9Y8EY0G42
CAS number
898562-94-2
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]phenoxy}methyl)quinoline
SMILES
CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0256365
PubChem Compound
11581936
PubChem Substance
99444858
ChemSpider
9756702
BindingDB
31592
ChEMBL
CHEMBL562318
ZINC
ZINC000035859742
PDBe Ligand
PF9
Wikipedia
Mardepodect
PDB Entries
3hr1 / 5sjx

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuntington's Disease (HD)2
2CompletedTreatmentSchizophrenia1
2TerminatedTreatmentHuntington's Disease (HD)1
2TerminatedTreatmentSchizophrenia2
1CompletedBasic ScienceHealthy Volunteers (HV)2

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/MSsplash10-0006-0904000000-6d1a108c3bf6fafb4560
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0209000000-b8d5d79588de2c1e3dd7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0109000000-4cd975473c19e7d390f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-02b3f9b7a41b262f079f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-6779000000-a85024565a5e500b5f4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00c0-0951000000-9a5032cfe2b7ca2e4759
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]-194.14345
predicted
DeepCCS 1.0 (2019)
[M+H]+196.50145
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.07141
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
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 May 31, 2023 07:30