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Identification
Name2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE
Accession NumberDB07268
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 321.3333
Monoisotopic: 321.122574749
Chemical FormulaC17H15N5O2
InChI KeyQHPKKGUGRGRSGA-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
IUPAC Name
2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
SMILES
NC(=O)C1=CC=CC=C1NC1=NC(NC2=CC(O)=CC=C2)=NC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzamides
Direct parentBenzamides
Alternative parentsAminophenols; Benzoyl Derivatives; Aminopyrimidines and Derivatives; Primary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Enols; Polyamines; Secondary Amines
Substituentsaminophenol; benzoyl; phenol derivative; aminopyrimidine; pyrimidine; carboxamide group; primary carboxylic acid amide; polyamine; carboxylic acid derivative; enol; carboxylic acid; enolate; secondary amine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
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 + 0.9912
Blood Brain Barrier + 0.9338
Caco-2 permeable - 0.5167
P-glycoprotein substrate Non-substrate 0.7957
P-glycoprotein inhibitor I Non-inhibitor 0.9238
P-glycoprotein inhibitor II Non-inhibitor 0.9596
Renal organic cation transporter Non-inhibitor 0.8869
CYP450 2C9 substrate Non-substrate 0.8217
CYP450 2D6 substrate Non-substrate 0.8535
CYP450 3A4 substrate Non-substrate 0.6788
CYP450 1A2 substrate Non-inhibitor 0.5
CYP450 2C9 substrate Non-inhibitor 0.8451
CYP450 2D6 substrate Non-inhibitor 0.9606
CYP450 2C19 substrate Non-inhibitor 0.8255
CYP450 3A4 substrate Non-inhibitor 0.8362
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9265
Ames test Non AMES toxic 0.6465
Carcinogenicity Non-carcinogens 0.9307
Biodegradation Not ready biodegradable 0.8825
Rat acute toxicity 2.0391 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9759
hERG inhibition (predictor II) Non-inhibitor 0.8371
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility7.26e-02 g/lALOGPS
logP2.69ALOGPS
logP4.05ChemAxon
logS-3.6ALOGPS
pKa (strongest acidic)9.63ChemAxon
pKa (strongest basic)5.12ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area113.16ChemAxon
rotatable bond count5ChemAxon
refractivity91.01ChemAxon
polarizability33.51ChemAxon
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 Compound16058637
PubChem Substance99443739
ChemSpider17218356
ChEBI40332
ChEMBL
HET859
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 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 8 P45983 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 18:06