1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
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Identification
- Generic Name
- 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
- DrugBank Accession Number
- DB07273
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 318.777
Monoisotopic: 318.044105375 - Chemical Formula
- C12H15ClN2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus subtype 1b - 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. View sample adverse effects data in our new Data Library!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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Proline and derivatives
- Alternative Parents
- Aminobenzenesulfonamides / Benzenesulfonyl compounds / Pyrrolidine carboxylic acids / Aminotoluenes / Aniline and substituted anilines / Chlorobenzenes / Organosulfonamides / Aryl chlorides / Sulfonyls / Amino acids show 9 more
- Substituents
- Amine / Amino acid / Aminobenzenesulfonamide / Aminotoluene / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenesulfonamide show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OWYKAFABUYXQLE-JTQLQIEISA-N
- InChI
- InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
- IUPAC Name
- (2S)-1-(2-amino-4-chloro-5-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
- SMILES
- [H][C@]1(CCCN1S(=O)(=O)C1=C(N)C=C(Cl)C(C)=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6914644
- PubChem Substance
- 99443744
- ChemSpider
- 5290524
- BindingDB
- 50187225
- ChEMBL
- CHEMBL210593
- ZINC
- ZINC000013687256
- PDBe Ligand
- 885
- PDB Entries
- 2gc8
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 1.51 mg/mL ALOGPS logP 0.56 ALOGPS logP 1.41 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 3.22 Chemaxon pKa (Strongest Basic) 1.13 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.7 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 75.93 m3·mol-1 Chemaxon Polarizability 30.24 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9922 Blood Brain Barrier - 0.5753 Caco-2 permeable - 0.6146 P-glycoprotein substrate Non-substrate 0.6542 P-glycoprotein inhibitor I Non-inhibitor 0.9485 P-glycoprotein inhibitor II Non-inhibitor 0.9681 Renal organic cation transporter Non-inhibitor 0.876 CYP450 2C9 substrate Non-substrate 0.5638 CYP450 2D6 substrate Non-substrate 0.8156 CYP450 3A4 substrate Non-substrate 0.6072 CYP450 1A2 substrate Non-inhibitor 0.7195 CYP450 2C9 inhibitor Non-inhibitor 0.7369 CYP450 2D6 inhibitor Non-inhibitor 0.8869 CYP450 2C19 inhibitor Non-inhibitor 0.7441 CYP450 3A4 inhibitor Non-inhibitor 0.8187 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8886 Ames test Non AMES toxic 0.7018 Carcinogenicity Non-carcinogens 0.8621 Biodegradation Not ready biodegradable 0.971 Rat acute toxicity 2.2086 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9641 hERG inhibition (predictor II) Non-inhibitor 0.8694
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9320000000-84db30cfa6cbc31f37bf Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-f8af6d2ee45104b8480b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01b9-0639000000-7ae37602991afecbdc06 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014l-4924000000-8e8be169fee76613899b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-3900000000-2a5781a4b041ff7c5a67 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-7920000000-56ac5d551bd4e6a359f1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9310000000-7b0b635ad89f8efa9eaa Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.51797 predictedDeepCCS 1.0 (2019) [M+H]+ 165.87596 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.39442 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus subtype 1b
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q99AU2
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327008.345 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 September 15, 2010 21:20 / Updated at June 12, 2020 16:52