Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester
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Identification
- Generic Name
- Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester
- DrugBank Accession Number
- DB01737
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 432.493
Monoisotopic: 432.146740588 - Chemical Formula
- C20H24N4O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Peptides
- Alternative Parents
- Phenylalanine and derivatives / Alpha amino acid esters / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / P-toluenesulfonamides / Amphetamines and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Fatty acid esters / Organosulfonamides show 10 more
- Substituents
- Alpha peptide / Alpha-amino acid amide / Alpha-amino acid ester / Alpha-amino acid or derivatives / Amidine / Aminosulfonyl compound / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group show 30 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 133397-81-6
- InChI Key
- YAEIKQDHLCFGAA-KRWDZBQOSA-N
- InChI
- InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1
- IUPAC Name
- methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate
- SMILES
- [H][C@@](CC1=CC=CC(=C1)C(N)=N)(NC(=O)CNS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC
References
- General References
- Not Available
- External Links
- PDB Entries
- 1v2o / 1v2p / 1v2q / 1v2r / 1v2t / 1v2w / 3plk / 3pwc / 3uns / 3uwi … show 1 more
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 0.0392 mg/mL ALOGPS logP 0.43 ALOGPS logP 0.54 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 10.32 Chemaxon pKa (Strongest Basic) 11.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 151.44 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 122.6 m3·mol-1 Chemaxon Polarizability 44.49 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 + 0.7925 Blood Brain Barrier + 0.6527 Caco-2 permeable - 0.6944 P-glycoprotein substrate Substrate 0.5305 P-glycoprotein inhibitor I Non-inhibitor 0.8244 P-glycoprotein inhibitor II Non-inhibitor 0.8745 Renal organic cation transporter Non-inhibitor 0.8348 CYP450 2C9 substrate Non-substrate 0.6362 CYP450 2D6 substrate Non-substrate 0.819 CYP450 3A4 substrate Non-substrate 0.6031 CYP450 1A2 substrate Non-inhibitor 0.885 CYP450 2C9 inhibitor Non-inhibitor 0.6659 CYP450 2D6 inhibitor Non-inhibitor 0.9048 CYP450 2C19 inhibitor Non-inhibitor 0.5872 CYP450 3A4 inhibitor Non-inhibitor 0.6538 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7455 Ames test Non AMES toxic 0.6495 Carcinogenicity Non-carcinogens 0.6726 Biodegradation Not ready biodegradable 0.9937 Rat acute toxicity 2.5778 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9931 hERG inhibition (predictor II) Non-inhibitor 0.8471
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0pir-1329700000-dfacbac84be45e12cc8c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-1549600000-7af89a8dee7a2a35e2ef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0932000000-c33fbb28c917ea46cc68 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9714000000-f1b3645ac31e184b12be Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-5b2ed5db4989746e8b66 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-5910000000-98914a36819f52fc31e6 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]- 213.8626121 predictedDarkChem Lite v0.1.0 [M-H]- 188.7395 predictedDeepCCS 1.0 (2019) [M+H]+ 214.9282121 predictedDarkChem Lite v0.1.0 [M+H]+ 191.13506 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.29453 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTrypsin-1
- 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
- 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 16:51