5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE
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Identification
- Generic Name
- 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE
- DrugBank Accession Number
- DB07033
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 240.2573
Monoisotopic: 240.089877638 - Chemical Formula
- C14H12N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-phosphoinositide-dependent protein kinase 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 indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Not Available
- Direct Parent
- Indoles and derivatives
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Substituted pyrroles / Heteroaromatic compounds / N-acylimines / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole or derivatives / N-acylimine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VWQVBIPGKIAUGA-QMMMGPOBSA-N
- InChI
- InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1
- IUPAC Name
- 5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one
- SMILES
- [H][C@](C)(C1=CC=CN1)C1=C2C=C(O)C=CC2=NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937045
- PubChem Substance
- 99443504
- ChemSpider
- 26330347
- ZINC
- ZINC000016052361
- PDBe Ligand
- 39Z
- PDB Entries
- 2pe0
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 0.148 mg/mL ALOGPS logP 1.64 ALOGPS logP 1.29 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 9.41 Chemaxon pKa (Strongest Basic) 0.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 65.45 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 71.14 m3·mol-1 Chemaxon Polarizability 25.07 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 + 1.0 Blood Brain Barrier + 0.9384 Caco-2 permeable - 0.5058 P-glycoprotein substrate Non-substrate 0.6158 P-glycoprotein inhibitor I Non-inhibitor 0.8907 P-glycoprotein inhibitor II Non-inhibitor 0.9012 Renal organic cation transporter Non-inhibitor 0.7773 CYP450 2C9 substrate Non-substrate 0.7923 CYP450 2D6 substrate Non-substrate 0.7681 CYP450 3A4 substrate Substrate 0.5268 CYP450 1A2 substrate Inhibitor 0.9042 CYP450 2C9 inhibitor Inhibitor 0.7409 CYP450 2D6 inhibitor Non-inhibitor 0.6462 CYP450 2C19 inhibitor Non-inhibitor 0.5348 CYP450 3A4 inhibitor Inhibitor 0.5914 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7528 Ames test AMES toxic 0.6048 Carcinogenicity Non-carcinogens 0.8876 Biodegradation Not ready biodegradable 0.9931 Rat acute toxicity 2.7663 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9748 hERG inhibition (predictor II) Non-inhibitor 0.8794
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03dl-4690000000-df34cbda980b701f64d2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-1af4a0b1a7d4f77b6d60 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0290000000-a38b6047d92fcbff172a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1090000000-1a44761ea3581a41a2f7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-0890000000-413185e194d4a11ab9ed Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0c01-0920000000-95b9e35e60c29995f467 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-773dfe59c0ef34e003a1 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]- 156.54152 predictedDeepCCS 1.0 (2019) [M+H]+ 158.93707 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.84961 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as a master kinase, phosphorylating and activating a subgroup of the AGC family of protein kinases. Its targets include: protein kinase B (PKB/AKT1, PKB/AKT2, PKB...
- Gene Name
- PDPK1
- Uniprot ID
- O15530
- Uniprot Name
- 3-phosphoinositide-dependent protein kinase 1
- Molecular Weight
- 63151.305 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 21:18 / Updated at June 12, 2020 16:52