(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime}
Star0
Identification
- Generic Name
- (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime}
- DrugBank Accession Number
- DB07766
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 365.3826
Monoisotopic: 365.137556111 - Chemical Formula
- C20H19N3O4
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCalcium/calmodulin-dependent protein kinase type II subunit alpha Not Available Humans UCyclin-dependent kinase 16 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 indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolines
- Direct Parent
- Indolines
- Alternative Parents
- Secondary alkylarylamines / Benzenoids / Vinylogous amides / Secondary carboxylic acid amides / Secondary alcohols / Lactams / Amino acids and derivatives / 1,2-diols / Enamines / Azacyclic compounds show 5 more
- Substituents
- 1,2-diol / Alcohol / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 16 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
- RKUMZEVCWKZXFV-YOCZKUTFSA-N
- InChI
- InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
- IUPAC Name
- (Z,3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1',2'-dihydro-1H,3H-[2,3'-biindolyliden]-2'-one
- SMILES
- [H]N1C(=O)\C(C2=C1C=CC=C2)=C1/N([H])C2=CC=CC=C2/C/1=N\OCC[C@@]([H])(O)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24880018
- PubChem Substance
- 99444237
- ChemSpider
- 25057868
- ZINC
- ZINC000044681972
- PDBe Ligand
- FEF
- PDB Entries
- 2vz6 / 3mtl / 4c57 / 4c59
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 0.144 mg/mL ALOGPS logP 1.7 ALOGPS logP 0.91 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.69 Chemaxon pKa (Strongest Basic) 4.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 103.18 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 104.42 m3·mol-1 Chemaxon Polarizability 39.35 Å3 Chemaxon Number of Rings 4 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 + 0.9755 Blood Brain Barrier + 0.5067 Caco-2 permeable - 0.6587 P-glycoprotein substrate Substrate 0.832 P-glycoprotein inhibitor I Non-inhibitor 0.6489 P-glycoprotein inhibitor II Non-inhibitor 0.7355 Renal organic cation transporter Non-inhibitor 0.7829 CYP450 2C9 substrate Non-substrate 0.8099 CYP450 2D6 substrate Non-substrate 0.8056 CYP450 3A4 substrate Substrate 0.6113 CYP450 1A2 substrate Non-inhibitor 0.6031 CYP450 2C9 inhibitor Non-inhibitor 0.7374 CYP450 2D6 inhibitor Non-inhibitor 0.8613 CYP450 2C19 inhibitor Non-inhibitor 0.6465 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5922 Ames test AMES toxic 0.5131 Carcinogenicity Non-carcinogens 0.8424 Biodegradation Not ready biodegradable 0.9935 Rat acute toxicity 2.4747 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9698 hERG inhibition (predictor II) Inhibitor 0.6512
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-86fdce1480b8ff12b22a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0098000000-526dd80ff2cc54f2483f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-0059000000-f0ff8a9d9132e674415b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-0093000000-7482533e1a2bb4c592e1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-3292000000-0fa4e8ac7cc7ab660bb0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1190000000-c4eb0883daa0edbbc929 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]- 190.99359 predictedDeepCCS 1.0 (2019) [M+H]+ 193.35161 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.73314 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- CaM-kinase II (CAMK2) is a prominent kinase in the central nervous system that may function in long-term potentiation and neurotransmitter release. Member of the NMDAR signaling complex in excitato...
- Gene Name
- CAMK2A
- Uniprot ID
- Q9UQM7
- Uniprot Name
- Calcium/calmodulin-dependent protein kinase type II subunit alpha
- Molecular Weight
- 54087.265 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]
2. DetailsCyclin-dependent kinase 16
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Protein kinase that plays a role in vesicle-mediated transport processes and exocytosis. Regulates GH1 release by brain neurons. Phosphorylates NSF, and thereby regulates NSF oligomerization. Requi...
- Gene Name
- CDK16
- Uniprot ID
- Q00536
- Uniprot Name
- Cyclin-dependent kinase 16
- Molecular Weight
- 55715.085 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 21:25 / Updated at June 12, 2020 16:52