N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

Identification

Name
N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
Accession Number
DB06834
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 362.425
Monoisotopic: 362.174275968
Chemical Formula
C21H22N4O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase SYKNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolecarboxylic acids and derivatives
Direct Parent
Indolecarboxamides and derivatives
Alternative Parents
N-alkylindoles / Pyrrolopyridines / Indoles / Pyridines and derivatives / N-methylpyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Primary alcohols
show 4 more
Substituents
Alcohol / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Indole / Indolecarboxamide derivative
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XZRYCTLOGNCQDG-UHFFFAOYSA-N
InChI
InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
IUPAC Name
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide
SMILES
CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO

References

General References
Not Available
PubChem Compound
9968957
PubChem Substance
99443305
ChemSpider
8144549
BindingDB
50396077
ChEMBL
CHEMBL1229525
ZINC
ZINC000034055334
PDBe Ligand
057
PDB Entries
3fqh

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0203 mg/mLALOGPS
logP3.01ALOGPS
logP2.19ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)13.91ChemAxon
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.94 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.26 m3·mol-1ChemAxon
Polarizability39.47 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.6334
Caco-2 permeable-0.6675
P-glycoprotein substrateSubstrate0.5649
P-glycoprotein inhibitor INon-inhibitor0.8412
P-glycoprotein inhibitor IIInhibitor0.5938
Renal organic cation transporterNon-inhibitor0.8881
CYP450 2C9 substrateNon-substrate0.7251
CYP450 2D6 substrateNon-substrate0.7656
CYP450 3A4 substrateSubstrate0.6588
CYP450 1A2 substrateInhibitor0.6032
CYP450 2C9 inhibitorNon-inhibitor0.6122
CYP450 2D6 inhibitorNon-inhibitor0.8365
CYP450 2C19 inhibitorNon-inhibitor0.7277
CYP450 3A4 inhibitorNon-inhibitor0.6168
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7093
Ames testNon AMES toxic0.7008
CarcinogenicityNon-carcinogens0.8452
BiodegradationNot ready biodegradable0.9274
Rat acute toxicity2.7340 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9981
hERG inhibition (predictor II)Non-inhibitor0.6706
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor signaling protein tyrosine kinase activity
Specific Function
Non-receptor tyrosine kinase which mediates signal transduction downstream of a variety of transmembrane receptors including classical immunoreceptors like the B-cell receptor (BCR). Regulates seve...
Gene Name
SYK
Uniprot ID
P43405
Uniprot Name
Tyrosine-protein kinase SYK
Molecular Weight
72065.76 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on June 12, 2020 10:52

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