(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL
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Identification
- Generic Name
- (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL
- DrugBank Accession Number
- DB07909
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 381.4648
Monoisotopic: 381.194008357 - Chemical Formula
- C23H27NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUncharacterized protein Not Available Humans UIg gamma-1 chain C region Not Available Humans UIg kappa chain C region 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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Gamma amino acids and derivatives
- Alternative Parents
- Benzamides / Benzoyl derivatives / Cyclohexanols / Secondary carboxylic acid amides / Cyclic alcohols and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Alcohol / Aromatic homomonocyclic compound / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid / Cyclic alcohol show 13 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- monocarboxylic acid, cyclohexanols (CHEBI:43278)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OBWILOKKNDYPLX-HBMCJLEFSA-N
- InChI
- InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1
- IUPAC Name
- 4-({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}formamido)butanoic acid
- SMILES
- [H][C@]1(O)C[C@]([H])(CC[C@]1([H])C1=CC=C(C=C1)C(=O)NCCCC(O)=O)C1=CC=CC=C1
References
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 0.00298 mg/mL ALOGPS logP 3.3 ALOGPS logP 3.28 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.14 Chemaxon pKa (Strongest Basic) -0.72 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 108 m3·mol-1 Chemaxon Polarizability 43.82 Å3 Chemaxon Number of Rings 3 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 + 0.9771 Blood Brain Barrier + 0.8735 Caco-2 permeable - 0.6839 P-glycoprotein substrate Non-substrate 0.56 P-glycoprotein inhibitor I Non-inhibitor 0.812 P-glycoprotein inhibitor II Non-inhibitor 0.6265 Renal organic cation transporter Non-inhibitor 0.7699 CYP450 2C9 substrate Non-substrate 0.7849 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Substrate 0.5152 CYP450 1A2 substrate Non-inhibitor 0.9343 CYP450 2C9 inhibitor Non-inhibitor 0.9454 CYP450 2D6 inhibitor Non-inhibitor 0.8363 CYP450 2C19 inhibitor Non-inhibitor 0.9179 CYP450 3A4 inhibitor Non-inhibitor 0.8546 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.913 Ames test Non AMES toxic 0.8625 Carcinogenicity Non-carcinogens 0.9325 Biodegradation Not ready biodegradable 0.52 Rat acute toxicity 2.0055 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9611 hERG inhibition (predictor II) Non-inhibitor 0.665
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0029000000-6d4fcde63a14ba308b50 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-0009000000-b99b4e5ff743ea576bb7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-02ai-1039000000-31d8bd029989cf9bf737 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-2089000000-fa2a769cf7ebf8d3ee59 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0036-6193000000-38841918a1b37c15bae5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0bu3-2195000000-72f1eedcab1858a5bb4a 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]- 185.0833 predictedDeepCCS 1.0 (2019) [M+H]+ 187.47887 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.39139 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUncharacterized protein
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q7Z3Y4
- Uniprot Name
- Uncharacterized protein
- Molecular Weight
- 25701.705 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]
2. DetailsIg gamma-1 chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGHG1
- Uniprot ID
- P01857
- Uniprot Name
- Ig gamma-1 chain C region
- Molecular Weight
- 36105.695 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]
3. DetailsIg kappa chain C region
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Immunoglobulin receptor binding
- Specific Function
- Not Available
- Gene Name
- IGKC
- Uniprot ID
- P01834
- Uniprot Name
- Ig kappa chain C region
- Molecular Weight
- 11608.765 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 21:26 / Updated at June 12, 2020 16:52