Identification
- Generic Name
- 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA
- DrugBank Accession Number
- DB07132
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA (DB07132)
- Weight
- Average: 282.2973
Monoisotopic: 282.111675712 - Chemical Formula
- C15H14N4O2
- 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
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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.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
- Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Ureas / N-acylimines / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole or derivatives / N-acylimine show 9 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
- KJDBLWKTHMHALD-QMMMGPOBSA-N
- InChI
- InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1
- IUPAC Name
- {2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-5-yl}urea
- SMILES
- [H][C@](C)(C1=CC=CN1)C1=C2C=C(NC(N)=O)C=CC2=NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937053
- PubChem Substance
- 99443603
- ChemSpider
- 26330348
- ZINC
- ZINC000016052364
- PDBe Ligand
- 517
- PDB Entries
- 2pe1
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 0.0911 mg/mL ALOGPS logP 1.25 ALOGPS logP 0.13 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 13.66 Chemaxon pKa (Strongest Basic) 0.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.34 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 80.92 m3·mol-1 Chemaxon Polarizability 29.34 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 + 0.9949 Blood Brain Barrier + 0.9495 Caco-2 permeable - 0.567 P-glycoprotein substrate Non-substrate 0.6209 P-glycoprotein inhibitor I Non-inhibitor 0.7793 P-glycoprotein inhibitor II Non-inhibitor 0.8303 Renal organic cation transporter Non-inhibitor 0.8032 CYP450 2C9 substrate Non-substrate 0.7468 CYP450 2D6 substrate Non-substrate 0.8193 CYP450 3A4 substrate Non-substrate 0.6034 CYP450 1A2 substrate Inhibitor 0.7067 CYP450 2C9 inhibitor Non-inhibitor 0.6939 CYP450 2D6 inhibitor Non-inhibitor 0.7606 CYP450 2C19 inhibitor Non-inhibitor 0.6829 CYP450 3A4 inhibitor Non-inhibitor 0.745 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8015 Ames test Non AMES toxic 0.5358 Carcinogenicity Non-carcinogens 0.9038 Biodegradation Not ready biodegradable 0.9793 Rat acute toxicity 2.5058 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9497 hERG inhibition (predictor II) Non-inhibitor 0.8904
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
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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 21:19 / Updated at June 12, 2020 16:52