N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
Star0
Identification
- Generic Name
- N-[(2S)-4-Methyl-1-oxo-1-{[(4S)-3-oxo-1-(2-pyridinylsulfonyl)-4-azepanyl]amino}-2-pentanyl]-1-benzofuran-2-carboxamide
- DrugBank Accession Number
- DB03642
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 526.605
Monoisotopic: 526.188605402 - Chemical Formula
- C26H30N4O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
- Leucine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Pyridinesulfonamides / Benzofurans / 2-heteroaryl carboxamides / Furoic acid and derivatives / Azepanes / Organosulfonamides / N-acyl amines / Benzenoids show 11 more
- Substituents
- 2-heteroaryl carboxamide / Aldehyde / Alpha-amino acid amide / Aromatic heteropolycyclic compound / Azacycle / Azepane / Benzenoid / Benzofuran / Carbonyl group / Carboxamide group show 27 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
- VBPPNJCVXGAZDD-PMACEKPBSA-N
- InChI
- InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
- IUPAC Name
- (2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
- SMILES
- CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287468
- PubChem Substance
- 46507279
- ChemSpider
- 4449844
- BindingDB
- 19769
- ChEMBL
- CHEMBL286364
- ZINC
- ZINC000003934226
- PDBe Ligand
- 2CA
- PDB Entries
- 1nlj
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 0.0394 mg/mL ALOGPS logP 2.16 ALOGPS logP 2.37 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.03 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 138.68 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 136.25 m3·mol-1 Chemaxon Polarizability 53.56 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9657 Blood Brain Barrier - 0.7264 Caco-2 permeable - 0.645 P-glycoprotein substrate Substrate 0.8057 P-glycoprotein inhibitor I Inhibitor 0.8018 P-glycoprotein inhibitor II Non-inhibitor 0.8515 Renal organic cation transporter Non-inhibitor 0.8064 CYP450 2C9 substrate Non-substrate 0.6702 CYP450 2D6 substrate Non-substrate 0.7101 CYP450 3A4 substrate Substrate 0.7252 CYP450 1A2 substrate Non-inhibitor 0.8457 CYP450 2C9 inhibitor Non-inhibitor 0.6445 CYP450 2D6 inhibitor Non-inhibitor 0.8285 CYP450 2C19 inhibitor Non-inhibitor 0.6375 CYP450 3A4 inhibitor Inhibitor 0.6912 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6964 Ames test Non AMES toxic 0.6374 Carcinogenicity Non-carcinogens 0.7795 Biodegradation Not ready biodegradable 0.9814 Rat acute toxicity 2.5192 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9406 hERG inhibition (predictor II) Inhibitor 0.5543
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.11421 predictedDeepCCS 1.0 (2019) [M+H]+ 218.00963 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.726 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin K
- 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