Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester
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Identification
- Generic Name
- Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester
- DrugBank Accession Number
- DB03748
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 441.005
Monoisotopic: 440.223056017 - Chemical Formula
- C26H33ClN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USqualene--hopene cyclase Not Available Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A) - 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
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- 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 n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Benzylpiperidines
- Direct Parent
- N-benzylpiperidines
- Alternative Parents
- Phenylmethylamines / Phenoxy compounds / Benzylamines / Chlorobenzenes / Aralkylamines / Aryl chlorides / Carbamate esters / Trialkylamines / Organic carbonic acids and derivatives / Azacyclic compounds show 5 more
- Substituents
- Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Benzylamine / Carbamic acid ester / Carbonic acid derivative show 18 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
- AMKFOVYTEUFMCU-HCGLCNNCSA-N
- InChI
- InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
- IUPAC Name
- 4-chlorophenyl N-methyl-N-[(1r,4r)-4-{4-[(piperidin-1-yl)methyl]phenyl}cyclohexyl]carbamate
- SMILES
- CN([C@H]1CC[C@@H](CC1)C1=CC=C(CN2CCCCC2)C=C1)C(=O)OC1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1o79
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 0.000347 mg/mL ALOGPS logP 6.1 ALOGPS logP 6.31 Chemaxon logS -6.1 ALOGPS pKa (Strongest Basic) 9.25 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 32.78 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 126.81 m3·mol-1 Chemaxon Polarizability 51.01 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9931 Blood Brain Barrier + 0.9926 Caco-2 permeable + 0.5718 P-glycoprotein substrate Substrate 0.6427 P-glycoprotein inhibitor I Inhibitor 0.5091 P-glycoprotein inhibitor II Inhibitor 0.7846 Renal organic cation transporter Inhibitor 0.6318 CYP450 2C9 substrate Non-substrate 0.734 CYP450 2D6 substrate Non-substrate 0.5582 CYP450 3A4 substrate Substrate 0.6876 CYP450 1A2 substrate Non-inhibitor 0.5895 CYP450 2C9 inhibitor Non-inhibitor 0.8114 CYP450 2D6 inhibitor Inhibitor 0.5198 CYP450 2C19 inhibitor Non-inhibitor 0.6091 CYP450 3A4 inhibitor Non-inhibitor 0.9524 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7896 Ames test Non AMES toxic 0.6389 Carcinogenicity Non-carcinogens 0.92 Biodegradation Not ready biodegradable 0.9918 Rat acute toxicity 2.8807 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5321 hERG inhibition (predictor II) Inhibitor 0.7743
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0039400000-ad7af0d1263309516ead Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0280900000-0d2312d48d20a65a05b8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-1192800000-213626255da2b5d14f98 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-005j-9424400000-95ee3f7508af1e6e8c63 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udm-3790200000-e749fda42949745c301e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-6495300000-f1d16a34b0fbbac594c2 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]- 203.08983 predictedDeepCCS 1.0 (2019) [M+H]+ 205.44783 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.54099 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSqualene--hopene cyclase
- Kind
- Protein
- Organism
- Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
- Pharmacological action
- Unknown
- General Function
- Squalene-hopene cyclase activity
- Specific Function
- Catalyzes the cyclization of squalene into hopene.
- Gene Name
- shc
- Uniprot ID
- P33247
- Uniprot Name
- Squalene--hopene cyclase
- Molecular Weight
- 71569.67 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52