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Identification
Name[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA
Accession NumberDB07247
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 358.3932
Monoisotopic: 358.14297584
Chemical FormulaC21H18N4O2
InChI KeyInChIKey=SRPOHNDQBDHONJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
IUPAC Name
{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea
SMILES
NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBiphenyls and Derivatives
Direct parentBiphenyls and Derivatives
Alternative parentsPhenylpyrroles; Pyrrolopyridines; Phenols and Derivatives; Pyridines and Derivatives; Polyamines; Enols
Substituentspyrrolopyridine; phenol derivative; pyridine; substituted pyrrole; pyrrole; enol; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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 + 0.9349
Caco-2 permeable - 0.6872
P-glycoprotein substrate Non-substrate 0.6613
P-glycoprotein inhibitor I Non-inhibitor 0.9298
P-glycoprotein inhibitor II Non-inhibitor 0.7376
Renal organic cation transporter Non-inhibitor 0.7589
CYP450 2C9 substrate Non-substrate 0.7403
CYP450 2D6 substrate Non-substrate 0.7675
CYP450 3A4 substrate Non-substrate 0.641
CYP450 1A2 substrate Inhibitor 0.6254
CYP450 2C9 substrate Non-inhibitor 0.739
CYP450 2D6 substrate Non-inhibitor 0.7777
CYP450 2C19 substrate Non-inhibitor 0.7832
CYP450 3A4 substrate Non-inhibitor 0.7573
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6475
Ames test Non AMES toxic 0.6128
Carcinogenicity Non-carcinogens 0.9211
Biodegradation Not ready biodegradable 0.9849
Rat acute toxicity 2.3807 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9527
hERG inhibition (predictor II) Non-inhibitor 0.5629
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.60e-03 g/lALOGPS
logP2.69ALOGPS
logP2.16ChemAxon
logS-4.8ALOGPS
pKa (strongest acidic)9.42ChemAxon
pKa (strongest basic)8.22ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count4ChemAxon
polar surface area104.03ChemAxon
rotatable bond count4ChemAxon
refractivity103.71ChemAxon
polarizability38.95ChemAxon
number of rings4ChemAxon
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 Compound15942655
PubChem Substance99443718
ChemSpider13085324
HET7NH
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Coagulation factor VII

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor VII P08709 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

2. Tissue factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Tissue factor P13726 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

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