(2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide
Identification
- Generic Name
- (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide
- DrugBank Accession Number
- DB04244
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2R)-2-(3-Biphenylyl)-N-{(2R)-2-hydroxy-3-[(2-pyridinylsulfonyl)amino]propyl}-4-methylpentanamide (DB04244)
- Weight
- Average: 481.607
Monoisotopic: 481.203527185 - Chemical Formula
- C26H31N3O4S
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin K 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
- Pyridinesulfonamides / Phenylacetamides / Organosulfonamides / N-acyl amines / Heteroaromatic compounds / Aminosulfonyl compounds / Secondary carboxylic acid amides / Secondary alcohols / Azacyclic compounds / Organonitrogen compounds show 3 more
- Substituents
- Alcohol / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Biphenyl / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Fatty acyl / Fatty amide show 19 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
- YCDHZDINQZLSRR-DNQXCXABSA-N
- InChI
- InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
- IUPAC Name
- (2R)-2-{[1,1'-biphenyl]-3-yl}-N-[(2R)-2-hydroxy-3-(pyridine-2-sulfonamido)propyl]-4-methylpentanamide
- SMILES
- [H]N(C[C@@H](O)CN([H])S(=O)(=O)C1=CC=CC=N1)C(=O)[C@H](CC(C)C)C1=CC=CC(=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288593
- PubChem Substance
- 46506469
- ChemSpider
- 4450723
- ZINC
- ZINC000003870500
- PDBe Ligand
- I10
- PDB Entries
- 1bgo
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 0.00252 mg/mL ALOGPS logP 2.81 ALOGPS logP 3.77 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 8.86 Chemaxon pKa (Strongest Basic) -0.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.39 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 132.81 m3·mol-1 Chemaxon Polarizability 52.53 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9471 Blood Brain Barrier - 0.6459 Caco-2 permeable - 0.6724 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.5334 P-glycoprotein inhibitor II Non-inhibitor 0.8792 Renal organic cation transporter Non-inhibitor 0.9353 CYP450 2C9 substrate Non-substrate 0.7419 CYP450 2D6 substrate Non-substrate 0.8049 CYP450 3A4 substrate Non-substrate 0.5771 CYP450 1A2 substrate Non-inhibitor 0.8717 CYP450 2C9 inhibitor Non-inhibitor 0.6566 CYP450 2D6 inhibitor Non-inhibitor 0.8749 CYP450 2C19 inhibitor Non-inhibitor 0.6275 CYP450 3A4 inhibitor Non-inhibitor 0.6154 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7382 Ames test Non AMES toxic 0.682 Carcinogenicity Non-carcinogens 0.5806 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.4446 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9927 hERG inhibition (predictor II) Non-inhibitor 0.6826
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
- Proteoglycan binding
- Specific Function
- Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an i...
- Gene Name
- CTSK
- Uniprot ID
- P43235
- Uniprot Name
- Cathepsin K
- Molecular Weight
- 36965.82 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