1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL
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Identification
- Generic Name
- 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL
- DrugBank Accession Number
- DB07061
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.5023
Monoisotopic: 340.251463656 - Chemical Formula
- C22H32N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycylpeptide N-tetradecanoyltransferase 2 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.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 carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Carbazoles
- Alternative Parents
- N-alkylindoles / 3-alkylindoles / Cyclohexylamines / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Azacyclic compounds show 2 more
- Substituents
- 1,2-aminoalcohol / 3-alkylindole / Alcohol / Amine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbazole / Cyclohexylamine / Heteroaromatic compound show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AXYFCRIRLKSCRR-SFHVURJKSA-N
- InChI
- InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
- IUPAC Name
- (2S)-1-(cyclohexylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol
- SMILES
- [H][C@](O)(CNC1CCCCC1)CN1C2=C(CCCC2)C2=C1C=CC(C)=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 961704
- PubChem Substance
- 99443532
- ChemSpider
- 26325508
- ChEMBL
- CHEMBL1230144
- ZINC
- ZINC000013635187
- PDBe Ligand
- 3LP
- PDB Entries
- 2p6g
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 0.00361 mg/mL ALOGPS logP 4.39 ALOGPS logP 4.83 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 14.42 Chemaxon pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 37.19 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.3 m3·mol-1 Chemaxon Polarizability 42.21 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9861 Blood Brain Barrier + 0.7212 Caco-2 permeable - 0.6111 P-glycoprotein substrate Substrate 0.713 P-glycoprotein inhibitor I Non-inhibitor 0.7585 P-glycoprotein inhibitor II Inhibitor 0.7298 Renal organic cation transporter Inhibitor 0.5529 CYP450 2C9 substrate Non-substrate 0.6879 CYP450 2D6 substrate Non-substrate 0.568 CYP450 3A4 substrate Non-substrate 0.56 CYP450 1A2 substrate Inhibitor 0.5375 CYP450 2C9 inhibitor Non-inhibitor 0.8341 CYP450 2D6 inhibitor Inhibitor 0.7247 CYP450 2C19 inhibitor Non-inhibitor 0.7317 CYP450 3A4 inhibitor Non-inhibitor 0.7534 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6252 Ames test Non AMES toxic 0.7308 Carcinogenicity Non-carcinogens 0.9035 Biodegradation Not ready biodegradable 0.9576 Rat acute toxicity 2.4223 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6222 hERG inhibition (predictor II) Inhibitor 0.8593
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glycylpeptide n-tetradecanoyltransferase activity
- Specific Function
- Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins.
- Gene Name
- NMT2
- Uniprot ID
- O60551
- Uniprot Name
- Glycylpeptide N-tetradecanoyltransferase 2
- Molecular Weight
- 56979.755 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 21:18 / Updated at June 12, 2020 16:52