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Identification
Name4,4'[1,6-Hexanediylbis(Oxy)]Bisbenzenecarboximidamide
Accession NumberDB03808  (EXPT01203)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 354.446
Monoisotopic: 354.205576096
Chemical FormulaC20H26N4O2
InChI KeyOQLKNTOKMBVBKV-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)
IUPAC Name
4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide
SMILES
NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentPhenol Ethers
Alternative parentsAlkyl Aryl Ethers; Carboxamidines; Polyamines
Substituentsalkyl aryl ether; ether; polyamine; amidine; carboxylic acid amidine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
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 + 0.9416
Blood Brain Barrier + 0.9133
Caco-2 permeable - 0.8957
P-glycoprotein substrate Non-substrate 0.5352
P-glycoprotein inhibitor I Non-inhibitor 0.8571
P-glycoprotein inhibitor II Non-inhibitor 0.8382
Renal organic cation transporter Inhibitor 0.6653
CYP450 2C9 substrate Non-substrate 0.7898
CYP450 2D6 substrate Non-substrate 0.9115
CYP450 3A4 substrate Non-substrate 0.7339
CYP450 1A2 substrate Non-inhibitor 0.5272
CYP450 2C9 substrate Non-inhibitor 0.7439
CYP450 2D6 substrate Non-inhibitor 0.7676
CYP450 2C19 substrate Non-inhibitor 0.6581
CYP450 3A4 substrate Non-inhibitor 0.8661
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5621
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.8395
Biodegradation Not ready biodegradable 0.9818
Rat acute toxicity 2.2925 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7428
hERG inhibition (predictor II) Non-inhibitor 0.7711
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0142ALOGPS
logP1.77ALOGPS
logP2.77ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)12.13ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.2 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity125.13 m3·mol-1ChemAxon
Polarizability40.85 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 Compound65130
PubChem Substance46505102
ChemSpider58639
BindingDB50015234
HETDID
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. HTH-type transcriptional regulator QacR

Kind: protein

Organism: Staphylococcus haemolyticus

Pharmacological action: unknown

Components

Name UniProt ID Details
HTH-type transcriptional regulator QacR P0A0N5 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. HTH-type transcriptional regulator QacR

Kind: protein

Organism: Staphylococcus aureus

Pharmacological action: unknown

Components

Name UniProt ID Details
HTH-type transcriptional regulator QacR P0A0N4 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:22