N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
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Identification
- Generic Name
- N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
- DrugBank Accession Number
- DB07619
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 432.4786
Monoisotopic: 432.202462733 - Chemical Formula
- C24H27F3N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCorticosteroid 11-beta-dehydrogenase isozyme 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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzamides
- Alternative Parents
- Benzoyl derivatives / Pyridines and derivatives / Tertiary carboxylic acid amides / Tertiary alcohols / Heteroaromatic compounds / Fluorohydrins / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides show 4 more
- Substituents
- Alcohol / Alkyl fluoride / Alkyl halide / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FLRYWTWLHWACRP-GRWTVWFQSA-N
- InChI
- InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
- IUPAC Name
- N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
- SMILES
- [H][C@@]1(CC[C@@]([H])(CC1)C1=CC=CN=C1)N(C1CC1)C(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16726072
- PubChem Substance
- 99444090
- ChemSpider
- 23329241
- BindingDB
- 28361
- ChEMBL
- CHEMBL452587
- ZINC
- ZINC000100078683
- PDBe Ligand
- D3E
- PDB Entries
- 3d3e
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 0.00521 mg/mL ALOGPS logP 4.23 ALOGPS logP 4.27 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 10.69 Chemaxon pKa (Strongest Basic) 5.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 53.43 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 112.22 m3·mol-1 Chemaxon Polarizability 43.88 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9679 Caco-2 permeable + 0.5324 P-glycoprotein substrate Non-substrate 0.6838 P-glycoprotein inhibitor I Non-inhibitor 0.6358 P-glycoprotein inhibitor II Inhibitor 0.5725 Renal organic cation transporter Non-inhibitor 0.7638 CYP450 2C9 substrate Non-substrate 0.7278 CYP450 2D6 substrate Non-substrate 0.7814 CYP450 3A4 substrate Substrate 0.5806 CYP450 1A2 substrate Non-inhibitor 0.8094 CYP450 2C9 inhibitor Inhibitor 0.5516 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.6266 CYP450 3A4 inhibitor Inhibitor 0.5954 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5444 Ames test Non AMES toxic 0.7044 Carcinogenicity Non-carcinogens 0.7841 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.8788 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9893 hERG inhibition (predictor II) Inhibitor 0.5379
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-0060900000-3a6ef0d9c234585eaba7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0004900000-2b8c43e7daeafcd56689 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066r-0591500000-8f5fa6acf95cc34319ae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01x0-0026900000-651b6ce6798bba43a5aa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ul3-0095200000-410963040f030212232b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00lr-5982800000-065985bb16bdfef2afe8 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]- 193.98708 predictedDeepCCS 1.0 (2019) [M+H]+ 196.38266 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.29518 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- 11-beta-hydroxysteroid dehydrogenase [nad(p)] activity
- Specific Function
- Catalyzes reversibly the conversion of cortisol to the inactive metabolite cortisone. Catalyzes reversibly the conversion of 7-ketocholesterol to 7-beta-hydroxycholesterol. In intact cells, the rea...
- Gene Name
- HSD11B1
- Uniprot ID
- P28845
- Uniprot Name
- Corticosteroid 11-beta-dehydrogenase isozyme 1
- Molecular Weight
- 32400.665 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 21:24 / Updated at June 12, 2020 16:52