NAV

PNU-142721

Identification

Generic Name
PNU-142721
DrugBank Accession Number
DB08414
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 306.771
Monoisotopic: 306.034209391
Chemical Formula
C13H11ClN4OS
Synonyms
Not Available
External IDs
  • PNU-142721
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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 furo[2,3-c]pyridines. These are aromatic compounds containing a furopyridine ring system, where the O- and the N-atom are at the 1- and 6- position, respectively.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furopyridines
Sub Class
Furo[2,3-c]pyridines
Direct Parent
Furo[2,3-c]pyridines
Alternative Parents
Alkylarylthioethers / Aminopyrimidines and derivatives / Halopyrimidines / Pyridines and derivatives / Aryl chlorides / Imidolactams / Furans / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds
show 6 more
Substituents
Alkylarylthioether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl thioether / Azacycle / Furan / Furo[2,3-c]pyridine
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U3D0LYB7P0
CAS number
185220-03-5
InChI Key
ATCRIOJPQXDFNY-ZETCQYMHSA-N
InChI
InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
IUPAC Name
6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine
SMILES
C[C@H](SC1=NC(Cl)=CC(N)=N1)C1=CC2=C(OC=C2)C=N1

References

General References
Not Available
PubChem Compound
446309
PubChem Substance
99444885
ChemSpider
393702
BindingDB
50064007
ChEMBL
CHEMBL280541
PDBe Ligand
PNU
PDB Entries
1ikx / 3r8d

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 Solubility0.0889 mg/mLALOGPS
logP3.29ALOGPS
logP2.95Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)4.42Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area77.83 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity81.72 m3·mol-1Chemaxon
Polarizability29.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9962
Blood Brain Barrier+0.9628
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8019
P-glycoprotein inhibitor INon-inhibitor0.7637
P-glycoprotein inhibitor IIInhibitor0.5412
Renal organic cation transporterNon-inhibitor0.8024
CYP450 2C9 substrateNon-substrate0.8172
CYP450 2D6 substrateNon-substrate0.8598
CYP450 3A4 substrateNon-substrate0.6412
CYP450 1A2 substrateInhibitor0.9239
CYP450 2C9 inhibitorInhibitor0.5174
CYP450 2D6 inhibitorNon-inhibitor0.9307
CYP450 2C19 inhibitorInhibitor0.894
CYP450 3A4 inhibitorNon-inhibitor0.5246
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8877
Ames testAMES toxic0.5637
CarcinogenicityNon-carcinogens0.8819
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4049 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8844
hERG inhibition (predictor II)Non-inhibitor0.867
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054n-3961000000-04fd32c0b2c477f728c8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0109000000-1a862a96d85f159b1c3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0901000000-53772a9b5ab62ef2fd5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0209000000-669ee1ee956c192f72dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-9100000000-d770a828d96df4ca55a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kg-1920000000-f3b54557ef4b7d2381d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-8a8a6d4344682f1965fc
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]-162.85788
predicted
DeepCCS 1.0 (2019)
[M+H]+165.21587
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.7925
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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