12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one
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Identification
- Generic Name
- 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one
- DrugBank Accession Number
- DB08703
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 424.4911
Monoisotopic: 424.178692644 - Chemical Formula
- C27H24N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase kinase kinase 9 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 pyrrolocarbazoles. These are compounds containing a pyrrolocarbazole moiety, which is a tetracyclic heterocycle which consists of a pyrrole ring fused to a carbazole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Pyrrolocarbazoles
- Alternative Parents
- Phenanthrenes and derivatives / Isoindolones / Naphthalenes / N-alkylindoles / Indoles / Isoindoles / Alkyl aryl ethers / Substituted pyrroles / Heteroaromatic compounds / Alkanolamines show 7 more
- Substituents
- Alcohol / Alkanolamine / Alkyl aryl ether / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Ether / Heteroaromatic compound / Hydrocarbon derivative show 19 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
- FGKKIHITEICGMN-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3
- IUPAC Name
- 3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),12,17,19,21-decaen-14-one
- SMILES
- CC(C)OC1=CC=C2C(CCC3=C2C2=C(C=NC2=O)C2=C3N(CCO)C3=CC=CC=C23)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25203955
- PubChem Substance
- 99445174
- ChemSpider
- 25060609
- ZINC
- ZINC000039143289
- PDBe Ligand
- VIN
- PDB Entries
- 3dtc
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 0.00579 mg/mL ALOGPS logP 4.53 ALOGPS logP 4.59 Chemaxon logS -4.9 ALOGPS pKa (Strongest Acidic) 15.45 Chemaxon pKa (Strongest Basic) 0.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.82 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 126.33 m3·mol-1 Chemaxon Polarizability 48.26 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9939 Blood Brain Barrier + 0.8805 Caco-2 permeable - 0.547 P-glycoprotein substrate Substrate 0.6155 P-glycoprotein inhibitor I Non-inhibitor 0.5234 P-glycoprotein inhibitor II Inhibitor 0.9173 Renal organic cation transporter Inhibitor 0.6225 CYP450 2C9 substrate Non-substrate 0.6836 CYP450 2D6 substrate Non-substrate 0.6399 CYP450 3A4 substrate Substrate 0.6477 CYP450 1A2 substrate Inhibitor 0.7215 CYP450 2C9 inhibitor Inhibitor 0.7216 CYP450 2D6 inhibitor Non-inhibitor 0.8679 CYP450 2C19 inhibitor Inhibitor 0.7041 CYP450 3A4 inhibitor Inhibitor 0.8956 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8353 Ames test Non AMES toxic 0.7416 Carcinogenicity Non-carcinogens 0.8404 Biodegradation Not ready biodegradable 0.9811 Rat acute toxicity 2.2947 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9703 hERG inhibition (predictor II) Inhibitor 0.5488
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-e2ef529cde5d64f0ebde Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1002900000-1c759274d1566d2c6542 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009200000-a1191b8a9e29f96b4cab Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-0009300000-cca3b23e2f5748e138a2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0009000000-497c0f84a42cc50826bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02nj-0009000000-96f52adef04fa88dbe2f 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]- 203.30994 predictedDeepCCS 1.0 (2019) [M+H]+ 205.70549 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.61803 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. Plays an important role in the cascades of cellular responses evoked by changes in the en...
- Gene Name
- MAP3K9
- Uniprot ID
- P80192
- Uniprot Name
- Mitogen-activated protein kinase kinase kinase 9
- Molecular Weight
- 121893.235 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 21:34 / Updated at June 12, 2020 16:52