N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
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Identification
- Generic Name
- N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
- DrugBank Accession Number
- DB07316
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 453.4978
Monoisotopic: 453.223926456 - Chemical Formula
- C23H30F3N3O3
- 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 / Cyclopropanecarboxylic acids and derivatives / Piperidines / Tertiary alcohols / Tertiary carboxylic acid amides / Primary carboxylic acid amides / Amino acids and derivatives / Fluorohydrins / Trialkylamines / Azacyclic compounds show 7 more
- Substituents
- Alcohol / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzoyl show 22 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
- FAVXIEFZKPJZRT-NRFANRHFSA-N
- InChI
- InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
- IUPAC Name
- N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
- SMILES
- C[C@](O)(C1=CC=C(C=C1)C(=O)N(C1CC1)C1CCN(CC2(CC2)C(N)=O)CC1)C(F)(F)F
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25263223
- PubChem Substance
- 99443787
- ChemSpider
- 23335576
- BindingDB
- 28376
- ChEMBL
- CHEMBL453620
- ZINC
- ZINC000037868583
- PDBe Ligand
- A49
- PDB Entries
- 3frj
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 0.0442 mg/mL ALOGPS logP 2.01 ALOGPS logP 1.7 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 10.7 Chemaxon pKa (Strongest Basic) 9.12 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.87 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 114.05 m3·mol-1 Chemaxon Polarizability 45.35 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 + 0.9881 Blood Brain Barrier + 0.7226 Caco-2 permeable - 0.67 P-glycoprotein substrate Substrate 0.7464 P-glycoprotein inhibitor I Inhibitor 0.5421 P-glycoprotein inhibitor II Inhibitor 0.6002 Renal organic cation transporter Non-inhibitor 0.6488 CYP450 2C9 substrate Non-substrate 0.8082 CYP450 2D6 substrate Non-substrate 0.7368 CYP450 3A4 substrate Non-substrate 0.508 CYP450 1A2 substrate Non-inhibitor 0.9078 CYP450 2C9 inhibitor Non-inhibitor 0.8958 CYP450 2D6 inhibitor Non-inhibitor 0.8281 CYP450 2C19 inhibitor Non-inhibitor 0.6292 CYP450 3A4 inhibitor Non-inhibitor 0.5627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9311 Ames test Non AMES toxic 0.5869 Carcinogenicity Non-carcinogens 0.8717 Biodegradation Not ready biodegradable 0.9908 Rat acute toxicity 2.8385 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9664 hERG inhibition (predictor II) Inhibitor 0.8246
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0000900000-8ebff135cb05630326bf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0002900000-b7eb9c506c7ff3431016 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udr-0001900000-396c55b0594869170a13 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uec-0225900000-e8a98048827460dfeaae Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-6685900000-c058342a2324bccc9f41 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ikl-1415900000-39793d5890a0d485fe76 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]- 197.32094 predictedDeepCCS 1.0 (2019) [M+H]+ 199.68611 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.77211 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 21:20 / Updated at June 12, 2020 16:52