4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
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Identification
- Generic Name
- 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
- DrugBank Accession Number
- DB08344
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 414.968
Monoisotopic: 414.207405953 - Chemical Formula
- C24H31ClN2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBifunctional protein GlmU Not Available Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) - 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 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- 4-halobenzoic acids and derivatives
- Alternative Parents
- Benzamides / Phenethylamines / Benzoyl derivatives / Aralkylamines / Chlorobenzenes / Piperidines / Aryl chlorides / Tertiary carboxylic acid amides / Amino acids and derivatives / Trialkylamines show 6 more
- Substituents
- 4-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzamide / Benzoyl show 21 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
- OOUGHDJEJNMXSV-QHCPKHFHSA-N
- InChI
- InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1
- IUPAC Name
- 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
- SMILES
- [H][C@@]1(CCCN(CCC2=CC=CC=C2)C1)N(CCCOC)C(=O)C1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23644580
- PubChem Substance
- 99444815
- ChemSpider
- 25057892
- ZINC
- ZINC000016052597
- PDBe Ligand
- P21
- PDB Entries
- 2vd4
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 0.00589 mg/mL ALOGPS logP 4.3 ALOGPS logP 4.39 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 8.5 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 32.78 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 120.24 m3·mol-1 Chemaxon Polarizability 46.71 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9426 Blood Brain Barrier + 0.9905 Caco-2 permeable + 0.5865 P-glycoprotein substrate Substrate 0.7136 P-glycoprotein inhibitor I Inhibitor 0.7681 P-glycoprotein inhibitor II Inhibitor 0.6123 Renal organic cation transporter Inhibitor 0.6488 CYP450 2C9 substrate Non-substrate 0.8048 CYP450 2D6 substrate Non-substrate 0.7532 CYP450 3A4 substrate Substrate 0.6482 CYP450 1A2 substrate Non-inhibitor 0.645 CYP450 2C9 inhibitor Non-inhibitor 0.8246 CYP450 2D6 inhibitor Inhibitor 0.6877 CYP450 2C19 inhibitor Inhibitor 0.5989 CYP450 3A4 inhibitor Non-inhibitor 0.8873 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6467 Ames test Non AMES toxic 0.5789 Carcinogenicity Non-carcinogens 0.8929 Biodegradation Not ready biodegradable 0.9452 Rat acute toxicity 2.6712 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7329 hERG inhibition (predictor II) Inhibitor 0.7963
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0203900000-5e896a81a341c322f1d0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0119400000-634200058eec9eda4a8c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00m0-0509200000-28876fc4ef0da1a362a6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-1091000000-bc787b6fe1db1de073e8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1943100000-5988c5041bf0e75657d9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9572000000-72454f91b4a6557bb6b9 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]- 199.37523 predictedDeepCCS 1.0 (2019) [M+H]+ 201.73323 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.31145 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBifunctional protein GlmU
- Kind
- Protein
- Organism
- Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
- Pharmacological action
- Unknown
- General Function
- Udp-n-acetylglucosamine diphosphorylase activity
- Specific Function
- Catalyzes the last two sequential reactions in the de novo biosynthetic pathway for UDP-N-acetylglucosamine (UDP-GlcNAc). The C-terminal domain catalyzes the transfer of acetyl group from acetyl co...
- Gene Name
- glmU
- Uniprot ID
- P43889
- Uniprot Name
- Bifunctional protein GlmU
- Molecular Weight
- 49287.025 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 21:30 / Updated at June 12, 2020 16:52