N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
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Identification
- Generic Name
- N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
- DrugBank Accession Number
- DB06939
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 327.4374
Monoisotopic: 327.232205424 - Chemical Formula
- C17H30FN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDipeptidyl peptidase 4 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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acid amides
- Alternative Parents
- N-acylpyrrolidines / Tertiary carboxylic acid amides / Acetamides / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds show 1 more
- Substituents
- Acetamide / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Amine / Azacycle / Carbonyl group / Carboxamide group / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- N-acylpyrrolidine, fluoropyrrolidine (CHEBI:39772)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BZFQBRSDORUYAB-YDMUCJKGSA-N
- InChI
- InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1
- IUPAC Name
- N-methyl-N-[(1S,4r)-4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]acetamide
- SMILES
- [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C)[C@@]1([H])CC[C@@]([H])(CC1)N(C)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122596
- PubChem Substance
- 99443410
- ChemSpider
- 17279511
- ChEMBL
- CHEMBL1229855
- PDBe Ligand
- 277
- PDB Entries
- 2oph
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 0.722 mg/mL ALOGPS logP 1.15 ALOGPS logP 0.25 Chemaxon logS -2.7 ALOGPS pKa (Strongest Basic) 8.49 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 66.64 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 87.09 m3·mol-1 Chemaxon Polarizability 36 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 + 0.9552 Blood Brain Barrier + 0.9811 Caco-2 permeable - 0.5757 P-glycoprotein substrate Substrate 0.6377 P-glycoprotein inhibitor I Non-inhibitor 0.7912 P-glycoprotein inhibitor II Non-inhibitor 0.8571 Renal organic cation transporter Non-inhibitor 0.6563 CYP450 2C9 substrate Non-substrate 0.8813 CYP450 2D6 substrate Non-substrate 0.7361 CYP450 3A4 substrate Substrate 0.5699 CYP450 1A2 substrate Non-inhibitor 0.8608 CYP450 2C9 inhibitor Non-inhibitor 0.888 CYP450 2D6 inhibitor Non-inhibitor 0.7999 CYP450 2C19 inhibitor Non-inhibitor 0.6883 CYP450 3A4 inhibitor Non-inhibitor 0.9549 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.917 Ames test Non AMES toxic 0.6866 Carcinogenicity Non-carcinogens 0.8669 Biodegradation Not ready biodegradable 0.9753 Rat acute toxicity 2.5082 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9299 hERG inhibition (predictor II) Inhibitor 0.5267
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-4691000000-0a83e93790d1fd460f1f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-0079000000-c811441fc2c27370b8bb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004r-0069000000-67fe99d8148880a4ba2a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00pi-1197000000-18b3ad72b80c0bae30e7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02vr-1494000000-f9f57ba2e6b00256dfcd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1292000000-a308b39a9714327f53c6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0693-5892000000-4cf520a4eb273110860e 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]- 182.92174 predictedDeepCCS 1.0 (2019) [M+H]+ 184.81715 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.5956 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDipeptidyl peptidase 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virus receptor activity
- Specific Function
- Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
- Gene Name
- DPP4
- Uniprot ID
- P27487
- Uniprot Name
- Dipeptidyl peptidase 4
- Molecular Weight
- 88277.935 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 September 15, 2010 21:17 / Updated at June 12, 2020 16:52