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Identification
NameN-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Accession NumberDB08687
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 280.664
Monoisotopic: 280.025084493
Chemical FormulaC12H9ClN2O4
InChI KeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
IUPAC Name
2-[(1-chloro-4-hydroxyisoquinolin-3-yl)formamido]acetic acid
SMILES
OC(=O)CNC(=O)C1=C(O)C2=CC=CC=C2C(Cl)=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; Aryl Chlorides; Benzene and Substituted Derivatives; Secondary Carboxylic Acid Amides; Enolates; Carboxylic Acids; Polyamines; Organochlorides
Substituentshydroxyquinoline; isoquinoline; pyridine carboxylic acid or derivative; aryl chloride; benzene; aryl halide; pyridine; carboxamide group; secondary carboxylic acid amide; polyamine; carboxylic acid; enolate; organochloride; organohalogen; amine; 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 + 0.6162
Blood Brain Barrier - 0.6658
Caco-2 permeable - 0.7285
P-glycoprotein substrate Substrate 0.5943
P-glycoprotein inhibitor I Non-inhibitor 0.9682
P-glycoprotein inhibitor II Non-inhibitor 0.9776
Renal organic cation transporter Non-inhibitor 0.9273
CYP450 2C9 substrate Non-substrate 0.8352
CYP450 2D6 substrate Non-substrate 0.8281
CYP450 3A4 substrate Non-substrate 0.5999
CYP450 1A2 substrate Inhibitor 0.561
CYP450 2C9 substrate Non-inhibitor 0.8612
CYP450 2D6 substrate Non-inhibitor 0.8606
CYP450 2C19 substrate Non-inhibitor 0.8949
CYP450 3A4 substrate Non-inhibitor 0.9227
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7988
Ames test Non AMES toxic 0.8649
Carcinogenicity Non-carcinogens 0.8786
Biodegradation Not ready biodegradable 0.9939
Rat acute toxicity 2.4427 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9637
hERG inhibition (predictor II) Non-inhibitor 0.7392
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.67e-01 g/lALOGPS
logP2.39ALOGPS
logP1.85ChemAxon
logS-3.2ALOGPS
pKa (strongest acidic)3.18ChemAxon
pKa (strongest basic)-2.1ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count3ChemAxon
polar surface area99.52ChemAxon
rotatable bond count3ChemAxon
refractivity67.89ChemAxon
polarizability25.93ChemAxon
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
ChemSpider5290544
HETUN9
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

2. Hypoxia-inducible factor 1-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hypoxia-inducible factor 1-alpha Q16665 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 15:33 / Updated on September 16, 2013 18:10