(2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid
Star0
Identification
- Generic Name
- (2S,3R)-2-[[4-(Tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid
- DrugBank Accession Number
- DB03417
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 427.4985
Monoisotopic: 427.254317201 - Chemical Formula
- C18H33N7O5
- 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 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BVNQCAHTTOIOEK-STQMWFEESA-N
- InChI
- InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1
- IUPAC Name
- (2S,3R)-2-{[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino}-6-[(diaminomethylidene)amino]-3-formylhexanoic acid
- SMILES
- [H]N([H])C(=NCCC[C@@H](C=O)[C@H](N([H])C(=O)N1CCN(CC1)C(=O)N([H])C(C)(C)C)C(O)=O)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323182
- PubChem Substance
- 46509093
- ChemSpider
- 4883305
- ZINC
- ZINC000012503583
- PDBe Ligand
- 169
- PDB Entries
- 1rxp
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 logP -3.6 Chemaxon pKa (Strongest Acidic) 3.43 Chemaxon pKa (Strongest Basic) 11.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 183.45 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 109.01 m3·mol-1 Chemaxon Polarizability 44.39 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7801 Blood Brain Barrier - 0.9701 Caco-2 permeable - 0.7064 P-glycoprotein substrate Substrate 0.8869 P-glycoprotein inhibitor I Non-inhibitor 0.8218 P-glycoprotein inhibitor II Non-inhibitor 0.9866 Renal organic cation transporter Non-inhibitor 0.8648 CYP450 2C9 substrate Non-substrate 0.802 CYP450 2D6 substrate Non-substrate 0.7541 CYP450 3A4 substrate Non-substrate 0.5978 CYP450 1A2 substrate Non-inhibitor 0.8459 CYP450 2C9 inhibitor Non-inhibitor 0.8457 CYP450 2D6 inhibitor Non-inhibitor 0.9232 CYP450 2C19 inhibitor Non-inhibitor 0.835 CYP450 3A4 inhibitor Non-inhibitor 0.9015 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 1.0 Ames test Non AMES toxic 0.6894 Carcinogenicity Non-carcinogens 0.8961 Biodegradation Not ready biodegradable 0.9919 Rat acute toxicity 2.5279 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9395 hERG inhibition (predictor II) Non-inhibitor 0.7553
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-0009600000-484bad37a27cec6b758d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-2019800000-a5cf249a9f66676817c9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-1239100000-ec0c04d1d02a3696d56a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gxx-2269200000-4d7e4b538af6c6dbb45d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-7794000000-f994382619f0d6c3d838 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03g4-5980100000-8c177aba998f7b497795 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]- 194.26067 predictedDeepCCS 1.0 (2019) [M+H]+ 196.65623 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.56874 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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
- 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