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Identification
Name{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Accession NumberDB08232
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 404.3755
Monoisotopic: 404.112069642
Chemical FormulaC21H16N4O5
InChI KeyInChIKey=BVBGZXXLVHYBKI-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
IUPAC Name
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid
SMILES
NC1=CC=C2NC(=CC2=N1)C1=CC(CC(O)=O)=CC(=C1O)C1=CC=CC(=C1)[N+]([O-])=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBiphenyls and Derivatives
Direct parentBiphenyls and Derivatives
Alternative parentsPhenylpyrroles; Phenylacetic Acid Derivatives; Nitrobenzenes; Pyrrolopyridines; Phenols and Derivatives; Aminopyridines and Derivatives; Primary Aromatic Amines; Polyols; Nitronic Acids; Nitro Compounds; Polyamines; Enols; Enolates; Carboxylic Acids; Organic Oxoazanium Compounds
Substituentsphenylacetate; nitrobenzene; pyrrolopyridine; aminopyridine; phenol derivative; pyridine; primary aromatic amine; substituted pyrrole; pyrrole; nitronic acid; polyol; nitro compound; enolate; carboxylic acid derivative; polyamine; organic oxoazanium; carboxylic acid; enol; organonitrogen compound; primary amine; amine
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 + 0.899
Blood Brain Barrier + 0.5457
Caco-2 permeable - 0.614
P-glycoprotein substrate Non-substrate 0.581
P-glycoprotein inhibitor I Non-inhibitor 0.9074
P-glycoprotein inhibitor II Non-inhibitor 0.7435
Renal organic cation transporter Non-inhibitor 0.9336
CYP450 2C9 substrate Non-substrate 0.8169
CYP450 2D6 substrate Non-substrate 0.8431
CYP450 3A4 substrate Non-substrate 0.5697
CYP450 1A2 substrate Non-inhibitor 0.571
CYP450 2C9 substrate Non-inhibitor 0.5324
CYP450 2D6 substrate Non-inhibitor 0.8339
CYP450 2C19 substrate Non-inhibitor 0.6605
CYP450 3A4 substrate Non-inhibitor 0.7066
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5775
Ames test AMES toxic 0.8014
Carcinogenicity Non-carcinogens 0.6764
Biodegradation Not ready biodegradable 0.9925
Rat acute toxicity 2.3475 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8902
hERG inhibition (predictor II) Non-inhibitor 0.8749
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.85e-02 g/lALOGPS
logP3.59ALOGPS
logP1.62ChemAxon
logS-4.3ALOGPS
pKa (strongest acidic)3.79ChemAxon
pKa (strongest basic)5.98ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count4ChemAxon
polar surface area158.05ChemAxon
rotatable bond count5ChemAxon
refractivity110.39ChemAxon
polarizability41.28ChemAxon
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 Compound10135836
PubChem Substance99444703
ChemSpider20136275
HETN1H
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 15:30 / Updated on September 16, 2013 18:08