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Identification
Name1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA
Accession NumberDB07132
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 282.2973
Monoisotopic: 282.111675712
Chemical FormulaC15H14N4O2
InChI KeyKJDBLWKTHMHALD-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassNot Available
Direct parentIndoles and Derivatives
Alternative parentsSubstituted Pyrroles; Benzene and Substituted Derivatives; Carboxylic Acid Amides; Polyamines
Substituentssubstituted pyrrole; benzene; pyrrole; carboxamide group; carboxylic acid derivative; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the indoles and derivatives. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.6939
CYP450 2D6 substrate Non-inhibitor 0.7606
CYP450 2C19 substrate Non-inhibitor 0.6829
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.11e-02 g/lALOGPS
logP1.25ALOGPS
logP0.13ChemAxon
logS-3.5ALOGPS
pKa (strongest acidic)13.66ChemAxon
pKa (strongest basic)0.49ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count3ChemAxon
polar surface area100.34ChemAxon
rotatable bond count3ChemAxon
refractivity80.92ChemAxon
polarizability29.34ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46937053
PubChem Substance99443603
HET517
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 3-phosphoinositide-dependent protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
3-phosphoinositide-dependent protein kinase 1 O15530 Details

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

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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05