Identification
- Generic Name
- PD150606
- DrugBank Accession Number
- DB02570
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for PD150606 (DB02570)
- Weight
- Average: 308.136
Monoisotopic: 307.936793642 - Chemical Formula
- C9H9IO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCalpain small subunit 1 Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 444306
- PubChem Substance
- 46508266
- ChemSpider
- 392278
- ZINC
- ZINC000003873623
- PDBe Ligand
- ISA
- PDB Entries
- 1alw / 1nx3
Clinical Trials
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
Property Value Source Water Solubility 0.0448 mg/mL ALOGPS logP 3.24 ALOGPS logP 3.16 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.32 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 62.95 m3·mol-1 Chemaxon Polarizability 24.21 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9028 Blood Brain Barrier + 0.9108 Caco-2 permeable + 0.6525 P-glycoprotein substrate Non-substrate 0.7536 P-glycoprotein inhibitor I Non-inhibitor 0.9834 P-glycoprotein inhibitor II Non-inhibitor 0.9969 Renal organic cation transporter Non-inhibitor 0.9518 CYP450 2C9 substrate Non-substrate 0.8106 CYP450 2D6 substrate Non-substrate 0.8993 CYP450 3A4 substrate Non-substrate 0.8032 CYP450 1A2 substrate Non-inhibitor 0.7636 CYP450 2C9 inhibitor Non-inhibitor 0.7732 CYP450 2D6 inhibitor Non-inhibitor 0.9281 CYP450 2C19 inhibitor Non-inhibitor 0.8871 CYP450 3A4 inhibitor Non-inhibitor 0.9336 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9585 Ames test Non AMES toxic 0.8911 Carcinogenicity Non-carcinogens 0.7812 Biodegradation Not ready biodegradable 0.9518 Rat acute toxicity 2.8818 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9823 hERG inhibition (predictor II) Non-inhibitor 0.9492
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 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 August 01, 2020 13:43