PQ-10
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Identification
- Generic Name
- PQ-10
- DrugBank Accession Number
- DB08391
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 403.4338
Monoisotopic: 403.164439563 - Chemical Formula
- C22H21N5O3
- Synonyms
- Not Available
- External IDs
- PQ-10
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazanaphthalenes
- Sub Class
- Benzodiazines
- Direct Parent
- Quinazolinamines
- Alternative Parents
- Quinoxalines / Dialkylarylamines / Anisoles / Aminopyrimidines and derivatives / Alkyl aryl ethers / Pyrazines / Imidolactams / Pyrrolidines / Heteroaromatic compounds / Azacyclic compounds show 2 more
- Substituents
- Alkyl aryl ether / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinoxaline derivative, pyrrolidinoquinazoline (CHEBI:44804)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 63643I762J
- CAS number
- 927691-21-2
- InChI Key
- UBIIFKJMNRPNMT-CQSZACIVSA-N
- InChI
- InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
- IUPAC Name
- 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline
- SMILES
- COC1=CC2=NC=NC(N3CC[C@H](C3)OC3=NC4=CC=CC=C4N=C3)=C2C=C1OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11955614
- PubChem Substance
- 99444862
- ChemSpider
- 10129890
- BindingDB
- 14768
- ChEMBL
- CHEMBL219445
- ZINC
- ZINC000014956507
- PDBe Ligand
- PFJ
- Wikipedia
- Culver_PQ-10
- PDB Entries
- 2ovy
Clinical Trials
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 0.0608 mg/mL ALOGPS logP 3.1 ALOGPS logP 3.32 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 5.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 82.49 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 111.29 m3·mol-1 Chemaxon Polarizability 42.39 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 + 0.9841 Caco-2 permeable + 0.7238 P-glycoprotein substrate Substrate 0.6634 P-glycoprotein inhibitor I Inhibitor 0.6807 P-glycoprotein inhibitor II Inhibitor 0.5124 Renal organic cation transporter Non-inhibitor 0.554 CYP450 2C9 substrate Non-substrate 0.784 CYP450 2D6 substrate Non-substrate 0.7298 CYP450 3A4 substrate Substrate 0.8083 CYP450 1A2 substrate Inhibitor 0.8398 CYP450 2C9 inhibitor Non-inhibitor 0.7669 CYP450 2D6 inhibitor Non-inhibitor 0.9086 CYP450 2C19 inhibitor Non-inhibitor 0.5415 CYP450 3A4 inhibitor Non-inhibitor 0.5354 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6597 Ames test Non AMES toxic 0.5506 Carcinogenicity Non-carcinogens 0.9308 Biodegradation Not ready biodegradable 0.9837 Rat acute toxicity 2.3667 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8841 hERG inhibition (predictor II) Inhibitor 0.8007
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-dc55810e5958474ffeca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-0940700000-52c3c6f0806543933579 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-43fcddf8036401899527 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053i-0559100000-dc24ac8c24e05b1b9ebd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0355900000-bb6c835f1ec3b6b7402f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0895000000-e364adb3b0ef994db067 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.61238 predictedDeepCCS 1.0 (2019) [M+H]+ 191.97037 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.14964 predictedDeepCCS 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
- 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