PQ-10

Identification

Generic Name
PQ-10
DrugBank Accession Number
DB08391
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 403.4338
Monoisotopic: 403.164439563
Chemical Formula
C22H21N5O3
Synonyms
Not Available
External IDs
  • PQ-10

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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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
Adverseeffects
Improve decision support & research outcomes
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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 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
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

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 Solubility0.0608 mg/mLALOGPS
logP3.1ALOGPS
logP3.32ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)5.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area82.49 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.29 m3·mol-1ChemAxon
Polarizability42.39 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+0.9841
Caco-2 permeable+0.7238
P-glycoprotein substrateSubstrate0.6634
P-glycoprotein inhibitor IInhibitor0.6807
P-glycoprotein inhibitor IIInhibitor0.5124
Renal organic cation transporterNon-inhibitor0.554
CYP450 2C9 substrateNon-substrate0.784
CYP450 2D6 substrateNon-substrate0.7298
CYP450 3A4 substrateSubstrate0.8083
CYP450 1A2 substrateInhibitor0.8398
CYP450 2C9 inhibitorNon-inhibitor0.7669
CYP450 2D6 inhibitorNon-inhibitor0.9086
CYP450 2C19 inhibitorNon-inhibitor0.5415
CYP450 3A4 inhibitorNon-inhibitor0.5354
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6597
Ames testNon AMES toxic0.5506
CarcinogenicityNon-carcinogens0.9308
BiodegradationNot ready biodegradable0.9837
Rat acute toxicity2.3667 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8841
hERG inhibition (predictor II)Inhibitor0.8007
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

Targets

Drugtargets2
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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 on September 15, 2010 21:31 / Updated on June 12, 2020 16:52