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Identification
Name(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
Accession NumberDB07189
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 464.5119
Monoisotopic: 464.173607266
Chemical FormulaC29H24N2O4
InChI KeyInChIKey=BFZXMIUWGSTUAL-ZSOKXDGFSA-N
InChI
InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
IUPAC Name
(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
SMILES
[H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassPhenylquinolines
Direct parentPhenylquinolines
Alternative parentsPhenylpyridines; Phenylpyrrolidines; Phenol Ethers; Alkyl Aryl Ethers; Pyrrolidones; Cyclopropanecarboxylic Acids; Pyrroles; Lactams; Secondary Carboxylic Acid Amides; Polyamines; Carboxylic Acids; Enolates
Substituents2-phenylpyridine; 2-phenylpyrrolidine; phenol ether; alkyl aryl ether; cyclopropanecarboxylic acid; pyrrolidone; cyclopropanecarboxylic acid or derivative; pyridine; benzene; pyrrolidine; pyrrole; secondary carboxylic acid amide; lactam; carboxamide group; enolate; polyamine; ether; carboxylic acid; carboxylic acid derivative; organonitrogen compound
Classification descriptionThis compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
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 + 0.9508
Blood Brain Barrier + 0.8294
Caco-2 permeable - 0.7845
P-glycoprotein substrate Substrate 0.637
P-glycoprotein inhibitor I Non-inhibitor 0.9585
P-glycoprotein inhibitor II Non-inhibitor 0.7752
Renal organic cation transporter Non-inhibitor 0.8173
CYP450 2C9 substrate Non-substrate 0.8251
CYP450 2D6 substrate Non-substrate 0.782
CYP450 3A4 substrate Substrate 0.5444
CYP450 1A2 substrate Non-inhibitor 0.5303
CYP450 2C9 substrate Non-inhibitor 0.602
CYP450 2D6 substrate Non-inhibitor 0.7299
CYP450 2C19 substrate Non-inhibitor 0.7582
CYP450 3A4 substrate Non-inhibitor 0.5542
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6544
Ames test Non AMES toxic 0.7919
Carcinogenicity Non-carcinogens 0.9222
Biodegradation Not ready biodegradable 0.9921
Rat acute toxicity 2.6694 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9978
hERG inhibition (predictor II) Non-inhibitor 0.7502
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.13e-04 g/lALOGPS
logP4.59ALOGPS
logP4.3ChemAxon
logS-6ALOGPS
pKa (strongest acidic)4.09ChemAxon
pKa (strongest basic)3.46ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area88.52ChemAxon
rotatable bond count6ChemAxon
refractivity129.82ChemAxon
polarizability50.58ChemAxon
number of rings6ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound25049750
PubChem Substance99443660
HET642
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Disintegrin and metalloproteinase domain-containing protein 17

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Disintegrin and metalloproteinase domain-containing protein 17 P78536 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