9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
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Identification
- Generic Name
- 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
- DrugBank Accession Number
- DB04608
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.3209
Monoisotopic: 328.08479226 - Chemical Formula
- C20H12N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UWee1-like protein kinase 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
- Phthalimides / Hydroxyindoles / Indoles / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Pyrroles / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Heteroaromatic compound / Hydrocarbon derivative / Hydroxyindole show 14 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
- IAUZTOZLTFSMIE-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)
- IUPAC Name
- 9-hydroxy-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione
- SMILES
- OC1=CC2=C(NC3=CC(=C4C(=O)NC(=O)C4=C23)C2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369491
- PubChem Substance
- 46505289
- ChemSpider
- 3572034
- BindingDB
- 50192349
- ChEMBL
- CHEMBL214253
- ZINC
- ZINC000006475935
- PDBe Ligand
- 824
- PDB Entries
- 1x8b / 2x7f / 4c58
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 0.00468 mg/mL ALOGPS logP 3.3 ALOGPS logP 3.15 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 8.13 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.19 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 93.85 m3·mol-1 Chemaxon Polarizability 34.46 Å3 Chemaxon Number of Rings 5 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 + 1.0 Blood Brain Barrier + 0.9823 Caco-2 permeable - 0.7954 P-glycoprotein substrate Non-substrate 0.6997 P-glycoprotein inhibitor I Non-inhibitor 0.9748 P-glycoprotein inhibitor II Non-inhibitor 0.8756 Renal organic cation transporter Non-inhibitor 0.8922 CYP450 2C9 substrate Non-substrate 0.815 CYP450 2D6 substrate Non-substrate 0.7611 CYP450 3A4 substrate Non-substrate 0.6644 CYP450 1A2 substrate Inhibitor 0.7861 CYP450 2C9 inhibitor Non-inhibitor 0.7291 CYP450 2D6 inhibitor Non-inhibitor 0.7512 CYP450 2C19 inhibitor Non-inhibitor 0.9102 CYP450 3A4 inhibitor Non-inhibitor 0.7594 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8033 Ames test Non AMES toxic 0.8243 Carcinogenicity Non-carcinogens 0.8785 Biodegradation Not ready biodegradable 0.9591 Rat acute toxicity 2.6892 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9953 hERG inhibition (predictor II) Non-inhibitor 0.9006
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ka9-0095000000-dcd33e380993dd8d3214 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-9f0a2938ac6032138c46 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-4982f73e1add70aaeae4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-7f264af91f5ff0b80df5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-29e18eeab5e4052b102c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0091000000-079d763ee57b5bc7145b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-054p-3090000000-c5f6e6035c1bfc3c2727 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]- 189.3536279 predictedDarkChem Lite v0.1.0 [M-H]- 181.7902 predictedDeepCCS 1.0 (2019) [M+H]+ 190.1282279 predictedDarkChem Lite v0.1.0 [M+H]+ 184.14821 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.3312279 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.67696 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsWee1-like protein kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Acts as a negative regulator of entry into mitosis (G2 to M transition) by protecting the nucleus from cytoplasmically activated cyclin B1-complexed CDK1 before the onset of mitosis by mediating ph...
- Gene Name
- WEE1
- Uniprot ID
- P30291
- Uniprot Name
- Wee1-like protein kinase
- Molecular Weight
- 71596.655 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 11, 2007 17:48 / Updated at June 12, 2020 16:52