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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
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • 2-phenylpyrrole
  • Pyrrolopyridine
  • Phenylmethylamine
  • Benzylamine
  • Phenol
  • Substituted pyrrole
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Urea
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9349
Caco-2 permeable-0.6872
P-glycoprotein substrateNon-substrate0.6613
P-glycoprotein inhibitor INon-inhibitor0.9298
P-glycoprotein inhibitor IINon-inhibitor0.7376
Renal organic cation transporterNon-inhibitor0.7589
CYP450 2C9 substrateNon-substrate0.7403
CYP450 2D6 substrateNon-substrate0.7675
CYP450 3A4 substrateNon-substrate0.641
CYP450 1A2 substrateInhibitor0.6254
CYP450 2C9 inhibitorNon-inhibitor0.739
CYP450 2D6 inhibitorNon-inhibitor0.7777
CYP450 2C19 inhibitorNon-inhibitor0.7832
CYP450 3A4 inhibitorNon-inhibitor0.7573
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6475
Ames testNon AMES toxic0.6128
CarcinogenicityNon-carcinogens0.9211
BiodegradationNot ready biodegradable0.9849
Rat acute toxicity2.3807 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9527
hERG inhibition (predictor II)Non-inhibitor0.5629
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0056 mg/mLALOGPS
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 Area104.03 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity103.71 m3·mol-1ChemAxon
Polarizability38.95 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type peptidase activity
Specific Function:
Initiates the extrinsic pathway of blood coagulation. Serine protease that circulates in the blood in a zymogen form. Factor VII is converted to factor VIIa by factor Xa, factor XIIa, factor IXa, or thrombin by minor proteolysis. In the presence of tissue factor and calcium ions, factor VIIa then converts factor X to factor Xa by limited proteolysis. Factor VIIa will also convert factor IX to f...
Gene Name:
F7
Uniprot ID:
P08709
Molecular Weight:
51593.465 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protease binding
Specific Function:
Initiates blood coagulation by forming a complex with circulating factor VII or VIIa. The [TF:VIIa] complex activates factors IX or X by specific limited protolysis. TF plays a role in normal hemostasis by initiating the cell-surface assembly and propagation of the coagulation protease cascade.
Gene Name:
F3
Uniprot ID:
P13726
Molecular Weight:
33067.3 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 ]
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Drug created on September 15, 2010 15:19 / Updated on August 17, 2016 12:24