6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
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Identification
- Generic Name
- 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
- DrugBank Accession Number
- DB08036
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 311.3367
Monoisotopic: 311.105862053 - Chemical Formula
- C20H13N3O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative FAD-monooxygenase Not Available Nocardia aerocolonigenes - 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 indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Carbazoles
- Direct Parent
- Indolocarbazoles
- Alternative Parents
- Pyrrolo[2,3-a]carbazoles / Pyrroloindoles / Isoindolones / Indoles / Benzenoids / Pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds show 5 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole / Indolocarbazole / Isoindole or derivatives show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- an indolocarbazole alkaloid (CPD-11789)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HAJ5XS5HPF
- CAS number
- Not Available
- InChI Key
- MEXUTNIFSHFQRG-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)
- IUPAC Name
- 3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
- SMILES
- O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3815
- PubChem Substance
- 99444507
- ChemSpider
- 3683
- BindingDB
- 2581
- ChEMBL
- CHEMBL16958
- ZINC
- ZINC000002560264
- PDBe Ligand
- K2C
- PDB Entries
- 2r0p / 4eip
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 0.00528 mg/mL ALOGPS logP 3.57 ALOGPS logP 3.03 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.1 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 60.68 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 93.42 m3·mol-1 Chemaxon Polarizability 34.42 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 + 0.991 Blood Brain Barrier + 0.9943 Caco-2 permeable - 0.5086 P-glycoprotein substrate Substrate 0.5125 P-glycoprotein inhibitor I Non-inhibitor 0.9262 P-glycoprotein inhibitor II Non-inhibitor 0.976 Renal organic cation transporter Non-inhibitor 0.7034 CYP450 2C9 substrate Non-substrate 0.8226 CYP450 2D6 substrate Non-substrate 0.7485 CYP450 3A4 substrate Non-substrate 0.5902 CYP450 1A2 substrate Inhibitor 0.894 CYP450 2C9 inhibitor Non-inhibitor 0.8059 CYP450 2D6 inhibitor Non-inhibitor 0.8318 CYP450 2C19 inhibitor Non-inhibitor 0.7137 CYP450 3A4 inhibitor Non-inhibitor 0.847 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5928 Ames test Non AMES toxic 0.7988 Carcinogenicity Non-carcinogens 0.9513 Biodegradation Not ready biodegradable 0.9888 Rat acute toxicity 2.3805 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9908 hERG inhibition (predictor II) Non-inhibitor 0.617
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001j-0090000000-d09536a51171e7be4f5b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-6337fbd80fece9c1c38f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-ce65626a1d778217966e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-4408abb2acea48ec8235 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-7fe9c46e39a5e7afe627 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-07vi-0093000000-1e7c577de46f19e26c06 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1059000000-65a6c7a3e3457b826399 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]- 181.8006906 predictedDarkChem Lite v0.1.0 [M-H]- 176.22679 predictedDeepCCS 1.0 (2019) [M+H]+ 182.4506906 predictedDarkChem Lite v0.1.0 [M+H]+ 178.5848 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.5256906 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.55399 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative FAD-monooxygenase
- Kind
- Protein
- Organism
- Nocardia aerocolonigenes
- Pharmacological action
- Unknown
- General Function
- Monooxygenase activity
- Specific Function
- Not Available
- Gene Name
- rbmD
- Uniprot ID
- Q8KI25
- Uniprot Name
- Putative FAD-monooxygenase
- Molecular Weight
- 57670.68 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 21:27 / Updated at June 12, 2020 16:52