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Identification
NameN-[(4-HYDROXY-8-IODOISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Accession NumberDB07112
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 372.1153
Monoisotopic: 371.960700206
Chemical FormulaC12H9IN2O4
InChI KeyFUMNLXHPILGSLC-UHFFFAOYSA-N
InChI
InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
IUPAC Name
2-[(4-hydroxy-8-iodoisoquinolin-3-yl)formamido]acetic acid
SMILES
OC(=O)CNC(=O)C1=C(O)C2=CC=CC(I)=C2C=N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentN-acyl-alpha Amino Acids
Alternative parentsHydroxyquinolines; Isoquinolines and Derivatives; Pyridinecarboxylic Acids and Derivatives; Iodobenzenes; Aryl Iodides; Secondary Carboxylic Acid Amides; Enolates; Polyamines; Carboxylic Acids; Organoiodides
Substituentshydroxyquinoline; isoquinoline; pyridine carboxylic acid or derivative; iodobenzene; aryl halide; benzene; pyridine; aryl iodide; secondary carboxylic acid amide; carboxamide group; polyamine; enolate; carboxylic acid; amine; organohalogen; organoiodide; organonitrogen compound
Classification descriptionThis compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.
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 - 0.7718
Blood Brain Barrier - 0.7101
Caco-2 permeable - 0.7261
P-glycoprotein substrate Substrate 0.604
P-glycoprotein inhibitor I Non-inhibitor 0.9543
P-glycoprotein inhibitor II Non-inhibitor 0.9796
Renal organic cation transporter Non-inhibitor 0.9356
CYP450 2C9 substrate Non-substrate 0.8484
CYP450 2D6 substrate Non-substrate 0.8217
CYP450 3A4 substrate Non-substrate 0.6345
CYP450 1A2 substrate Inhibitor 0.5999
CYP450 2C9 substrate Non-inhibitor 0.8453
CYP450 2D6 substrate Non-inhibitor 0.8821
CYP450 2C19 substrate Non-inhibitor 0.9103
CYP450 3A4 substrate Non-inhibitor 0.9578
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8231
Ames test Non AMES toxic 0.8502
Carcinogenicity Non-carcinogens 0.9027
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.4318 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9706
hERG inhibition (predictor II) Non-inhibitor 0.7473
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.132ALOGPS
logP2.26ALOGPS
logP1.82ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.67ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.52 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.38 m3·mol-1ChemAxon
Polarizability29.28 Å3ChemAxon
Number of Rings2ChemAxon
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 Compound6914624
PubChem Substance99443583
ChemSpider5290504
HET4HG
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Egl nine homolog 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Egl nine homolog 1 Q9GZT9 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 15:18 / Updated on September 16, 2013 18:05