Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide
- DrugBank Accession Number
- DB03767
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide (DB03767)
- Weight
- Average: 402.4873
Monoisotopic: 402.226705468 - Chemical Formula
- C21H30N4O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UCathepsin S 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-carbamoyl-alpha amino acids and derivatives / Alpha amino acid amides / Morpholine carboxylic acids and derivatives / Benzylethers / N-acyl amines / Ureas / Secondary carboxylic acid amides / Oxacyclic compounds / Nitriles / Dialkyl ethers show 5 more
- Substituents
- Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylether / Carbonic acid derivative / Carbonitrile / Carbonyl group / Carboxamide group / Dialkyl ether show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ureas, nitrile, morpholines (CHEBI:41203)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LXEDKIMJQBOMSU-MOPGFXCFSA-N
- InChI
- InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
- IUPAC Name
- (2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholine-4-carbonyl)amino]pentanamide
- SMILES
- [H][C@@](COCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)N1CCOCC1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287799
- PubChem Substance
- 46508762
- ChemSpider
- 4450096
- BindingDB
- 50121548
- ChEMBL
- CHEMBL153813
- ZINC
- ZINC000006616189
- PDBe Ligand
- BLN
- PDB Entries
- 1ms6
Clinical Trials
- Clinical Trials
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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 0.126 mg/mL ALOGPS logP 1.1 ALOGPS logP 1.23 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 11.75 Chemaxon pKa (Strongest Basic) -1.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.69 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 108.34 m3·mol-1 Chemaxon Polarizability 42.5 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 + 0.8639 Blood Brain Barrier - 0.8903 Caco-2 permeable - 0.7369 P-glycoprotein substrate Substrate 0.8776 P-glycoprotein inhibitor I Inhibitor 0.931 P-glycoprotein inhibitor II Non-inhibitor 0.9495 Renal organic cation transporter Non-inhibitor 0.8435 CYP450 2C9 substrate Non-substrate 0.8434 CYP450 2D6 substrate Non-substrate 0.7927 CYP450 3A4 substrate Substrate 0.5869 CYP450 1A2 substrate Non-inhibitor 0.9316 CYP450 2C9 inhibitor Non-inhibitor 0.7371 CYP450 2D6 inhibitor Non-inhibitor 0.9528 CYP450 2C19 inhibitor Non-inhibitor 0.638 CYP450 3A4 inhibitor Inhibitor 0.6285 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9508 Ames test Non AMES toxic 0.7436 Carcinogenicity Non-carcinogens 0.8838 Biodegradation Not ready biodegradable 0.9059 Rat acute toxicity 2.4503 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6596 hERG inhibition (predictor II) Inhibitor 0.6137
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-2290500000-a869527cd4527e3b9eed Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0k96-1590200000-cefe664c3e64fdbf6e26 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7c-5492200000-3e75e22ec4357554d0f3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-3930000000-e033bf69722123746df6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ko-9721000000-15abf7e01ac507372ea5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0bti-8911000000-d08620aa4d7657b80bb3 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]- 196.8043 predictedDeepCCS 1.0 (2019) [M+H]+ 199.19987 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.11241 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiol protease. Key protease responsible for the removal of the invariant chain from MHC class II molecules and MHC class II antigen presentation (PubMed:30612035). The bond-specificity of this proteinase is in part similar to the specificities of cathepsin L
- Specific Function
- collagen binding
- Gene Name
- CTSS
- Uniprot ID
- P25774
- Uniprot Name
- Cathepsin S
- Molecular Weight
- 37495.49 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