Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

Identification

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Name
Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester
Accession Number
DB03748  (EXPT02744)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 441.005
Monoisotopic: 440.223056017
Chemical Formula
C26H33ClN2O2
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-ylmethyl)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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USqualene--hopene cyclaseNot AvailableAlicyclobacillus 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
447562
PubChem Substance
46505579
ChemSpider
18941156
BindingDB
50128066
ChEMBL
CHEMBL66412
HET
R23
PDB Entries
1o79

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.000347 mg/mLALOGPS
logP6.1ALOGPS
logP6.31ChemAxon
logS-6.1ALOGPS
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.78 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity126.81 m3·mol-1ChemAxon
Polarizability51.07 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9931
Blood Brain Barrier+0.9926
Caco-2 permeable+0.5718
P-glycoprotein substrateSubstrate0.6427
P-glycoprotein inhibitor IInhibitor0.5091
P-glycoprotein inhibitor IIInhibitor0.7846
Renal organic cation transporterInhibitor0.6318
CYP450 2C9 substrateNon-substrate0.734
CYP450 2D6 substrateNon-substrate0.5582
CYP450 3A4 substrateSubstrate0.6876
CYP450 1A2 substrateNon-inhibitor0.5895
CYP450 2C9 inhibitorNon-inhibitor0.8114
CYP450 2D6 inhibitorInhibitor0.5198
CYP450 2C19 inhibitorNon-inhibitor0.6091
CYP450 3A4 inhibitorNon-inhibitor0.9524
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7896
Ames testNon AMES toxic0.6389
CarcinogenicityNon-carcinogens0.92
BiodegradationNot ready biodegradable0.9918
Rat acute toxicity2.8807 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5321
hERG inhibition (predictor II)Inhibitor0.7743
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-benzylpiperidine / Phenoxy compound / Benzylamine / Phenylmethylamine / Chlorobenzene / Halobenzene / Aralkylamine / Aryl chloride / Aryl halide / Monocyclic benzene moiety
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:55