Identification
- Generic Name
- 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid
- DrugBank Accession Number
- DB03207
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid (DB03207)
- Weight
- Average: 393.456
Monoisotopic: 393.103478791 - Chemical Formula
- C22H19NO4S
- 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
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Not Available
- Mechanism of action
Target Actions Organism UNeutrophil collagenase 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. 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Tetrahydroisoquinolines / Benzenesulfonamides / Alpha amino acids and derivatives / Benzenesulfonyl compounds / Organosulfonamides / Sulfonyls / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Biphenyl / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BNVMUDXGABBWGP-OAQYLSRUSA-N
- InChI
- InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
- IUPAC Name
- (3R)-2-{[1,1'-biphenyl]-4-sulfonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- SMILES
- [H][C@@]1(CC2=C(CN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C=CC=C2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444698
- PubChem Substance
- 46508801
- ChemSpider
- 392556
- ZINC
- ZINC000003872815
- PDBe Ligand
- BSI
- PDB Entries
- 1bzs / 1i76
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 0.00214 mg/mL ALOGPS logP 3.05 ALOGPS logP 4.13 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 3.35 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 106.9 m3·mol-1 Chemaxon Polarizability 41.41 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier + 0.7701 Caco-2 permeable - 0.623 P-glycoprotein substrate Non-substrate 0.6212 P-glycoprotein inhibitor I Non-inhibitor 0.8339 P-glycoprotein inhibitor II Non-inhibitor 0.8828 Renal organic cation transporter Non-inhibitor 0.828 CYP450 2C9 substrate Non-substrate 0.6027 CYP450 2D6 substrate Non-substrate 0.8021 CYP450 3A4 substrate Non-substrate 0.5605 CYP450 1A2 substrate Non-inhibitor 0.7921 CYP450 2C9 inhibitor Non-inhibitor 0.6487 CYP450 2D6 inhibitor Non-inhibitor 0.9044 CYP450 2C19 inhibitor Non-inhibitor 0.6951 CYP450 3A4 inhibitor Non-inhibitor 0.7741 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.923 Ames test Non AMES toxic 0.5777 Carcinogenicity Non-carcinogens 0.8069 Biodegradation Not ready biodegradable 0.889 Rat acute toxicity 2.2626 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9847 hERG inhibition (predictor II) Non-inhibitor 0.8059
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibrillar type I, II, and III collagens.
- Gene Name
- MMP8
- Uniprot ID
- P22894
- Uniprot Name
- Neutrophil collagenase
- Molecular Weight
- 53411.72 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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