Identification
- Generic Name
- (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One
- DrugBank Accession Number
- DB03650
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One (DB03650)
- Weight
- Average: 238.2414
Monoisotopic: 238.074227574 - Chemical Formula
- C14H10N2O2
- 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 USerine/threonine-protein kinase pim-1 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Indoles and derivatives / p-Aminophenols / Aniline and substituted anilines / Secondary alkylarylamines / 1-hydroxy-2-unsubstituted benzenoids / N-acylimines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alpha-amino acid or derivatives / Amine / Aminophenol / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Hydrocarbon derivative 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
- ZJASRZFZRYISET-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)
- IUPAC Name
- (3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one
- SMILES
- OC1=CC=C(C=C1)\N=C1/C(=O)NC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 611002
- PubChem Substance
- 46509196
- ChemSpider
- 531133
- ZINC
- ZINC000018137759
- PDBe Ligand
- LI7
- PDB Entries
- 1yxx
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 0.222 mg/mL ALOGPS logP 2.36 ALOGPS logP 2.81 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 8.15 Chemaxon pKa (Strongest Basic) -0.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 61.69 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 71.2 m3·mol-1 Chemaxon Polarizability 24.78 Å3 Chemaxon Number of Rings 3 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 + 0.9911 Blood Brain Barrier + 0.9526 Caco-2 permeable + 0.551 P-glycoprotein substrate Non-substrate 0.6048 P-glycoprotein inhibitor I Non-inhibitor 0.8945 P-glycoprotein inhibitor II Non-inhibitor 0.6174 Renal organic cation transporter Non-inhibitor 0.7987 CYP450 2C9 substrate Non-substrate 0.7224 CYP450 2D6 substrate Non-substrate 0.7586 CYP450 3A4 substrate Non-substrate 0.5098 CYP450 1A2 substrate Inhibitor 0.9703 CYP450 2C9 inhibitor Non-inhibitor 0.5278 CYP450 2D6 inhibitor Non-inhibitor 0.7985 CYP450 2C19 inhibitor Non-inhibitor 0.6105 CYP450 3A4 inhibitor Non-inhibitor 0.9013 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7454 Ames test AMES toxic 0.7001 Carcinogenicity Non-carcinogens 0.8166 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 2.4817 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9872 hERG inhibition (predictor II) Non-inhibitor 0.8246
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- Transcription factor binding
- Specific Function
- Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
- Gene Name
- PIM1
- Uniprot ID
- P11309
- Uniprot Name
- Serine/threonine-protein kinase pim-1
- Molecular Weight
- 45411.905 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52