[N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine
Identification
- Generic Name
- [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine
- DrugBank Accession Number
- DB03081
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for [N-[N-(4-Methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine (DB03081)
- Weight
- Average: 601.714
Monoisotopic: 601.257019317 - Chemical Formula
- C29H39N5O7S
- Synonyms
- Not Available
- External IDs
- CRC200
- RC-220
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 UTrypsin-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. 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- Aspartic acid and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Benzenesulfonamides / N-acylpiperidines / Benzenesulfonyl compounds / Phenoxy compounds / Methoxybenzenes / Anisoles show 15 more
- Substituents
- Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amidine / Aminosulfonyl compound / Amphetamine or derivatives / Anisole / Aromatic heteromonocyclic compound / Aspartic acid or derivatives show 37 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, carboxamidine, L-asparagine derivative, piperidones (CHEBI:41374)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 146663-95-8
- InChI Key
- ZOXOKTJHZSUHRJ-XZOQPEGZSA-N
- InChI
- InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1
- IUPAC Name
- (3S)-3-{[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]carbamoyl}-3-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)propanoic acid
- SMILES
- COC1=C(C)C(C)=C(C(C)=C1)S(=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](CC1=CC=C(C=C1)C(N)=N)C(=O)N1CCCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 177837
- PubChem Substance
- 46508948
- ChemSpider
- 154815
- ChEMBL
- CHEMBL1231689
- ZINC
- ZINC000003807259
- PDBe Ligand
- CCR
- PDB Entries
- 1k1n / 1ypk
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 0.0194 mg/mL ALOGPS logP 0.18 ALOGPS logP 0.48 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 3.42 Chemaxon pKa (Strongest Basic) 11.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 191.98 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 168.66 m3·mol-1 Chemaxon Polarizability 60.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 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 - 0.9135 Blood Brain Barrier - 0.894 Caco-2 permeable - 0.7283 P-glycoprotein substrate Substrate 0.8722 P-glycoprotein inhibitor I Non-inhibitor 0.5298 P-glycoprotein inhibitor II Non-inhibitor 0.7108 Renal organic cation transporter Non-inhibitor 0.7988 CYP450 2C9 substrate Non-substrate 0.537 CYP450 2D6 substrate Non-substrate 0.787 CYP450 3A4 substrate Substrate 0.5483 CYP450 1A2 substrate Non-inhibitor 0.8427 CYP450 2C9 inhibitor Non-inhibitor 0.7527 CYP450 2D6 inhibitor Non-inhibitor 0.9027 CYP450 2C19 inhibitor Non-inhibitor 0.7783 CYP450 3A4 inhibitor Non-inhibitor 0.6681 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9527 Ames test Non AMES toxic 0.6284 Carcinogenicity Non-carcinogens 0.7672 Biodegradation Not ready biodegradable 0.9381 Rat acute toxicity 2.4430 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9009 hERG inhibition (predictor II) Inhibitor 0.7787
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
- Serine-type endopeptidase activity
- Specific Function
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
- Gene Name
- PRSS1
- Uniprot ID
- P07477
- Uniprot Name
- Trypsin-1
- Molecular Weight
- 26557.88 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