PD150606

Identification

Generic Name
PD150606
DrugBank Accession Number
DB02570
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 308.136
Monoisotopic: 307.936793642
Chemical Formula
C9H9IO2S
Synonyms
Not Available

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
UCalpain small subunit 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
Adverseeffects
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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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Sub Class
Not Available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Iodobenzenes / Aryl iodides / alpha-Mercaptocarboxylic acids / Monocarboxylic acids and derivatives / Alkylthiols / Organoiodides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2-mercaptocarboxylic acid / 3-phenylpropanoic-acid / Alkylthiol / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MXQYDIIKDPMYMF-QMMMGPOBSA-N
InChI
InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
IUPAC Name
(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
SMILES
[H][C@](S)(CC1=CC=C(I)C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
444306
PubChem Substance
46508266
ChemSpider
392278
ZINC
ZINC000003873623
PDBe Ligand
ISA
PDB Entries
1alw / 1nx3

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 Solubility0.0448 mg/mLALOGPS
logP3.24ALOGPS
logP3.16ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.95 m3·mol-1ChemAxon
Polarizability24.21 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9028
Blood Brain Barrier+0.9108
Caco-2 permeable+0.6525
P-glycoprotein substrateNon-substrate0.7536
P-glycoprotein inhibitor INon-inhibitor0.9834
P-glycoprotein inhibitor IINon-inhibitor0.9969
Renal organic cation transporterNon-inhibitor0.9518
CYP450 2C9 substrateNon-substrate0.8106
CYP450 2D6 substrateNon-substrate0.8993
CYP450 3A4 substrateNon-substrate0.8032
CYP450 1A2 substrateNon-inhibitor0.7636
CYP450 2C9 inhibitorNon-inhibitor0.7732
CYP450 2D6 inhibitorNon-inhibitor0.9281
CYP450 2C19 inhibitorNon-inhibitor0.8871
CYP450 3A4 inhibitorNon-inhibitor0.9336
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9585
Ames testNon AMES toxic0.8911
CarcinogenicityNon-carcinogens0.7812
BiodegradationNot ready biodegradable0.9518
Rat acute toxicity2.8818 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9823
hERG inhibition (predictor II)Non-inhibitor0.9492
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-MSNot Available
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
Calcium-dependent cysteine-type endopeptidase activity
Specific Function
Regulatory subunit of the calcium-regulated non-lysosomal thiol-protease which catalyzes limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
Gene Name
CAPNS1
Uniprot ID
P04632
Uniprot Name
Calpain small subunit 1
Molecular Weight
28315.575 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 June 13, 2005 13:24 / Updated on August 01, 2020 13:43