NAV

P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

Identification

Generic Name
P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid
DrugBank Accession Number
DB03752
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 386.205
Monoisotopic: 385.947358328
Chemical Formula
C14H11IO3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 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
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-phenylketones
Alternative Parents
Phenylpropanoic acids / Monocyclic monoterpenoids / Aromatic monoterpenoids / Thiophene carboxylic acids and derivatives / Benzoyl derivatives / 2,5-disubstituted thiophenes / Aryl iodides / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
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Substituents
2,5-disubstituted thiophene / 2-phenylpropanoic-acid / Aromatic heteromonocyclic compound / Aromatic monoterpenoid / Aryl halide / Aryl iodide / Aryl-phenylketone / Benzenoid / Benzoyl / Carboxylic acid
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UIZPHGUBGPJBAR-QMMMGPOBSA-N
InChI
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
IUPAC Name
(2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid
SMILES
[H][C@@](C)(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=C(I)S1

References

General References
Not Available
PubChem Compound
447834
PubChem Substance
46506601
ChemSpider
394812
ZINC
ZINC000002047443
PDBe Ligand
ISF
PDB Entries
1pge

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 Solubility0.00368 mg/mLALOGPS
logP4.11ALOGPS
logP4.62Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)3.8Chemaxon
pKa (Strongest Basic)-7.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity81.93 m3·mol-1Chemaxon
Polarizability32.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9671
Blood Brain Barrier+0.9428
Caco-2 permeable+0.5899
P-glycoprotein substrateNon-substrate0.7345
P-glycoprotein inhibitor INon-inhibitor0.9566
P-glycoprotein inhibitor IINon-inhibitor0.9814
Renal organic cation transporterNon-inhibitor0.9112
CYP450 2C9 substrateNon-substrate0.6604
CYP450 2D6 substrateNon-substrate0.9016
CYP450 3A4 substrateNon-substrate0.7773
CYP450 1A2 substrateNon-inhibitor0.8029
CYP450 2C9 inhibitorNon-inhibitor0.5535
CYP450 2D6 inhibitorNon-inhibitor0.8777
CYP450 2C19 inhibitorNon-inhibitor0.6721
CYP450 3A4 inhibitorNon-inhibitor0.8983
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8458
Ames testNon AMES toxic0.8711
CarcinogenicityNon-carcinogens0.7541
BiodegradationNot ready biodegradable0.9201
Rat acute toxicity3.1666 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9853
hERG inhibition (predictor II)Non-inhibitor0.9636
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-MSsplash10-0019-1988000000-71180d3822c5082e6287
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0009000000-aed26ef0f23fc04e027e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0139000000-1d9d1c654b47991b5310
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-feedbdbaf9b63da2b73d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0459000000-0ef0edbbe583b527e626
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0901000000-1cf44185f206a45f2fdb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01u3-0914000000-d7fb079697c76dc6ed73
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]-168.31924
predicted
DeepCCS 1.0 (2019)
[M+H]+170.7066
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.74506
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prostaglandin G/H synthase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Prostaglandin-endoperoxide synthase activity
Specific Function
Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
Gene Name
PTGS1
Uniprot ID
P23219
Uniprot Name
Prostaglandin G/H synthase 1
Molecular Weight
68685.82 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52