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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyMardepodect
Identification
- Name
- Mardepodect
- Accession Number
- DB08387
- Type
- Small Molecule
- Groups
- Investigational
- Description
- Not Available
- Structure
Structure for Mardepodect (DB08387)
- Synonyms
- Mardepodect
- External IDs
- MP-10 / PF 2545920 / PF-02545920 / PF-0254920
- Categories
- UNII
- R9Y8EY0G42
- CAS number
- 898562-94-2
- 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]phenoxy}methyl)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
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UcAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Not Available Humans - 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11581936
- PubChem Substance
- 99444858
- ChemSpider
- 9756702
- BindingDB
- 31592
- ChEMBL
- CHEMBL562318
- ZINC
- ZINC000035859742
- PDBe Ligand
- PF9
- Wikipedia
- Mardepodect
- PDB Entries
- 3hr1
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Basic Science Healthy Volunteers 2 1 Completed Basic Science Schizophrenia 1 1 Completed Treatment Schizo-Affective Disorder / Schizophrenia 1 1 Terminated Basic Science Healthy Volunteers 1 2 Completed Treatment Huntington's Disease (HD) 2 2 Completed Treatment Schizophrenia 1 2 Terminated Treatment Huntington's Disease (HD) 1 2 Terminated Treatment Schizophrenia 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
Property Value Source Water Solubility 0.00149 mg/mL ALOGPS logP 5.01 ALOGPS logP 4.67 ChemAxon logS -5.4 ALOGPS pKa (Strongest Basic) 4.31 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 52.83 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 127.18 m3·mol-1 ChemAxon Polarizability 43.9 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.993 Caco-2 permeable + 0.6104 P-glycoprotein substrate Non-substrate 0.679 P-glycoprotein inhibitor I Non-inhibitor 0.5662 P-glycoprotein inhibitor II Inhibitor 0.8714 Renal organic cation transporter Inhibitor 0.6129 CYP450 2C9 substrate Non-substrate 0.7196 CYP450 2D6 substrate Non-substrate 0.6791 CYP450 3A4 substrate Substrate 0.6687 CYP450 1A2 substrate Inhibitor 0.8023 CYP450 2C9 inhibitor Inhibitor 0.6659 CYP450 2D6 inhibitor Non-inhibitor 0.7439 CYP450 2C19 inhibitor Inhibitor 0.7536 CYP450 3A4 inhibitor Inhibitor 0.6054 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9682 Ames test Non AMES toxic 0.6614 Carcinogenicity Non-carcinogens 0.9475 Biodegradation Not ready biodegradable 0.9877 Rat acute toxicity 2.2528 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8211 hERG inhibition (predictor II) Non-inhibitor 0.6704
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not 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
- 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
- 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 June 12, 2020 10:52
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