1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
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Identification
- Generic Name
- 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
- DrugBank Accession Number
- DB06833
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 332.4818
Monoisotopic: 332.225248906 - Chemical Formula
- C23H28N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USteroid hormone receptor ERR1 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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrroles
- Sub Class
- Substituted pyrroles
- Direct Parent
- Phenylpyrroles
- Alternative Parents
- 3-alkylindoles / Toluenes / Aralkylamines / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 1-phenylpyrrole / 3-alkylindole / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Indole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MMIJMYOYKAKQPN-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
- IUPAC Name
- (cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine
- SMILES
- CC1=CC=C(C=C1)N1C=C(CNCC2CCCCC2)C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16122612
- PubChem Substance
- 99443304
- ChemSpider
- 17279527
- BindingDB
- 22420
- ChEMBL
- CHEMBL478524
- ZINC
- ZINC000014978636
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- 047
- PDB Entries
- 2pjl
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 0.00116 mg/mL ALOGPS logP 5.82 ALOGPS logP 6.14 Chemaxon logS -5.5 ALOGPS pKa (Strongest Basic) 9.93 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 16.96 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.17 m3·mol-1 Chemaxon Polarizability 40.36 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9839 Caco-2 permeable - 0.5469 P-glycoprotein substrate Substrate 0.5327 P-glycoprotein inhibitor I Non-inhibitor 0.5163 P-glycoprotein inhibitor II Inhibitor 0.9586 Renal organic cation transporter Inhibitor 0.6886 CYP450 2C9 substrate Non-substrate 0.7297 CYP450 2D6 substrate Non-substrate 0.639 CYP450 3A4 substrate Non-substrate 0.5884 CYP450 1A2 substrate Inhibitor 0.916 CYP450 2C9 inhibitor Non-inhibitor 0.7482 CYP450 2D6 inhibitor Inhibitor 0.9382 CYP450 2C19 inhibitor Inhibitor 0.5221 CYP450 3A4 inhibitor Inhibitor 0.5196 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9472 Ames test AMES toxic 0.5233 Carcinogenicity Non-carcinogens 0.9036 Biodegradation Not ready biodegradable 0.9928 Rat acute toxicity 2.7990 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6363 hERG inhibition (predictor II) Inhibitor 0.8676
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-cea6c6072304f817703a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-1e1192a1d4e8815adfeb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0409000000-4c7fe10aa7f109113aeb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1109000000-0cad3ff6879a30a4af38 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000w-4934000000-ab1f60b380eb5dbfeb79 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-0890000000-87ba0aab315fb690d950 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]- 179.88463 predictedDeepCCS 1.0 (2019) [M+H]+ 182.24263 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.33577 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSteroid hormone receptor ERR1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Binds to an ERR-alpha response element (ERRE) containing a single consensus half-site, 5'-TNAAGGTCA-3'. Can bind to the medium-chain acyl coenzyme A dehydrogenase (MCAD) response element NRRE-1 and...
- Gene Name
- ESRRA
- Uniprot ID
- P11474
- Uniprot Name
- Steroid hormone receptor ERR1
- Molecular Weight
- 45509.11 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 21:17 / Updated at June 12, 2020 16:52