PNU177836

Identification

Name
PNU177836
Accession Number
DB02977
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 605.7196
Monoisotopic: 605.331230117
Chemical Formula
C31H47N3O9
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 1Not 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
Learn about our commercial Adverse Effects data.
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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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Amphetamines and derivatives / Benzoic acids / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / Orthocarboxylic acid derivatives / Hemiaminals / Amino acids / Secondary amines
show 5 more
Substituents
Alkanolamine / Alkyl aryl ether / Amine / Amino acid / Amino acid or derivatives / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzoic acid / Benzoic acid or derivatives / Benzoyl
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WVFJFYADATXBBE-JIFQQKSFSA-N
InChI
InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
IUPAC Name
5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-(tert-butoxy)(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILES
[H][[email protected]@](O)(N[[email protected]@]([H])(CC1=CC=CC=C1)[[email protected]]([H])(O)N[[email protected]@]([H])(CC1=CC(C(O)=O)=C(OCC(O)=O)C=C1)[[email protected]@]([H])(O)NCCCCC)OC(C)(C)C

References

General References
Not Available
PubChem Compound
5289442
PubChem Substance
46504805
ChemSpider
4451413
ZINC
ZINC000038372366
PDBe Ligand
TBH
PDB Entries
1jf7

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 Solubility0.101 mg/mLALOGPS
logP0.41ALOGPS
logP0.8ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.74ChemAxon
pKa (Strongest Basic)8.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.84 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity159.94 m3·mol-1ChemAxon
Polarizability66.79 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8625
Blood Brain Barrier-0.8847
Caco-2 permeable-0.7199
P-glycoprotein substrateSubstrate0.9244
P-glycoprotein inhibitor INon-inhibitor0.5146
P-glycoprotein inhibitor IINon-inhibitor0.707
Renal organic cation transporterNon-inhibitor0.9137
CYP450 2C9 substrateNon-substrate0.767
CYP450 2D6 substrateNon-substrate0.7418
CYP450 3A4 substrateSubstrate0.5739
CYP450 1A2 substrateNon-inhibitor0.7436
CYP450 2C9 inhibitorNon-inhibitor0.8094
CYP450 2D6 inhibitorNon-inhibitor0.7241
CYP450 2C19 inhibitorNon-inhibitor0.651
CYP450 3A4 inhibitorInhibitor0.6811
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7371
Ames testNon AMES toxic0.8435
CarcinogenicityNon-carcinogens0.8414
BiodegradationNot ready biodegradable0.9956
Rat acute toxicity2.6447 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9882
hERG inhibition (predictor II)Non-inhibitor0.6055
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

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Tyrosine-protein phosphatase which acts as a regulator of endoplasmic reticulum unfolded protein response. Mediates dephosphorylation of EIF2AK3/PERK; inactivating the protein kinase activity of EI...
Gene Name
PTPN1
Uniprot ID
P18031
Uniprot Name
Tyrosine-protein phosphatase non-receptor type 1
Molecular Weight
49966.44 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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