3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
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Identification
- Generic Name
- 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID
- DrugBank Accession Number
- DB07265
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 400.3835
Monoisotopic: 400.105921632 - Chemical Formula
- C23H16N2O5
- 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 / N-alkylindoles / Hydroxyindoles / Indoles / 1-hydroxy-2-unsubstituted benzenoids / Substituted pyrroles / Benzene and substituted derivatives / Heteroaromatic compounds / N-unsubstituted carboxylic acid imides / Azacyclic compounds show 7 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Heteroaromatic compound 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
- JDARUOOLJCFUOY-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)
- IUPAC Name
- 3-{9-hydroxy-1,3-dioxo-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-6-yl}propanoic acid
- SMILES
- OC(=O)CCN1C2=C(C=C(O)C=C2)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9978312
- PubChem Substance
- 99443736
- ChemSpider
- 8153904
- BindingDB
- 50245344
- ChEMBL
- CHEMBL462170
- ZINC
- ZINC000016052180
- PDBe Ligand
- 839
- PDB Entries
- 2in6
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 0.0172 mg/mL ALOGPS logP 3.09 ALOGPS logP 3.09 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 4.07 Chemaxon pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 108.63 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 109.53 m3·mol-1 Chemaxon Polarizability 41.51 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 + 0.9847 Blood Brain Barrier + 0.8281 Caco-2 permeable - 0.76 P-glycoprotein substrate Non-substrate 0.5656 P-glycoprotein inhibitor I Non-inhibitor 0.9559 P-glycoprotein inhibitor II Non-inhibitor 0.676 Renal organic cation transporter Non-inhibitor 0.7354 CYP450 2C9 substrate Non-substrate 0.8278 CYP450 2D6 substrate Non-substrate 0.7699 CYP450 3A4 substrate Non-substrate 0.5176 CYP450 1A2 substrate Non-inhibitor 0.8942 CYP450 2C9 inhibitor Non-inhibitor 0.8705 CYP450 2D6 inhibitor Non-inhibitor 0.8632 CYP450 2C19 inhibitor Non-inhibitor 0.8817 CYP450 3A4 inhibitor Non-inhibitor 0.6869 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7865 Ames test Non AMES toxic 0.798 Carcinogenicity Non-carcinogens 0.9101 Biodegradation Not ready biodegradable 0.9148 Rat acute toxicity 2.1344 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9769 hERG inhibition (predictor II) Non-inhibitor 0.7676
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0001900000-7d7f81a535fd0abb1d65 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ue9-0006900000-698e8f18444a3d0acb26 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-0009000000-d31a56b7e4ffaf4da721 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-234675cd861134dbe217 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-0009000000-c8db1ee9ae9db34e18d6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-2039000000-c6d2730d29b378561afa 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]- 194.73735 predictedDeepCCS 1.0 (2019) [M+H]+ 197.1329 predictedDeepCCS 1.0 (2019) [M+Na]+ 203.04543 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 15, 2010 21:19 / Updated at June 12, 2020 16:52