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Identification
Name3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
Accession NumberDB08730
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 444.5007
Monoisotopic: 444.196154269
Chemical FormulaC26H25FN4O2
InChI KeyCPFBZMFUCGHBAP-UHFFFAOYSA-N
InChI
InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
IUPAC Name
3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide
SMILES
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2C=CN(CCC3=CC=NC=C3)C2=C1)N1CCOCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassOxazinanes
SubclassMorpholines
Direct parentPhenylmorpholines
Alternative parentsAnilides; Benzamides; Indoles; Benzoyl Derivatives; Fluorobenzenes; N-substituted Pyrroles; Pyridines and Derivatives; Aryl Fluorides; Secondary Carboxylic Acid Amides; Tertiary Amines; Carboxylic Acids; Ethers; Polyamines; Enolates; Organofluorides
Substituentsacetanilide; indole or derivative; benzamide; indole; benzoyl; fluorobenzene; aryl halide; substituted pyrrole; benzene; pyridine; aryl fluoride; n-substituted pyrrole; pyrrole; carboxamide group; tertiary amine; secondary carboxylic acid amide; polyamine; ether; carboxylic acid; carboxylic acid derivative; enolate; organofluoride; amine; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
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 + 1.0
Blood Brain Barrier + 0.9906
Caco-2 permeable - 0.6169
P-glycoprotein substrate Non-substrate 0.5845
P-glycoprotein inhibitor I Inhibitor 0.784
P-glycoprotein inhibitor II Inhibitor 0.9352
Renal organic cation transporter Non-inhibitor 0.5244
CYP450 2C9 substrate Non-substrate 0.8753
CYP450 2D6 substrate Non-substrate 0.6849
CYP450 3A4 substrate Substrate 0.631
CYP450 1A2 substrate Inhibitor 0.6464
CYP450 2C9 substrate Non-inhibitor 0.6995
CYP450 2D6 substrate Non-inhibitor 0.8934
CYP450 2C19 substrate Non-inhibitor 0.5946
CYP450 3A4 substrate Non-inhibitor 0.6565
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7491
Ames test Non AMES toxic 0.6167
Carcinogenicity Non-carcinogens 0.8598
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6599 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.857
hERG inhibition (predictor II) Inhibitor 0.8184
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.51e-03 g/lALOGPS
logP3.92ALOGPS
logP4.22ChemAxon
logS-5.1ALOGPS
pKa (strongest acidic)11.35ChemAxon
pKa (strongest basic)5.53ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area59.39ChemAxon
rotatable bond count6ChemAxon
refractivity128.5ChemAxon
polarizability47.92ChemAxon
number of rings5ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChemSpider4484162
HETWBT
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 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 15:34 / Updated on September 16, 2013 18:10