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Identification
Name4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID
Accession NumberDB07108
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 216.2078
Monoisotopic: 216.058657737
Chemical FormulaC13H9FO2
InChI KeyLXWNTLBMNCXRQN-UHFFFAOYSA-N
InChI
InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
IUPAC Name
4-(4-fluorophenyl)benzoic acid
SMILES
OC(=O)C1=CC=C(C=C1)C1=CC=C(F)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Bcl-2-like protein 1ProteinunknownNot AvailableHumanQ07817 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.9797
Caco-2 permeable+0.8728
P-glycoprotein substrateNon-substrate0.8206
P-glycoprotein inhibitor INon-inhibitor0.9552
P-glycoprotein inhibitor IINon-inhibitor0.9671
Renal organic cation transporterNon-inhibitor0.9057
CYP450 2C9 substrateNon-substrate0.8023
CYP450 2D6 substrateNon-substrate0.9368
CYP450 3A4 substrateNon-substrate0.7654
CYP450 1A2 substrateInhibitor0.6461
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.9457
CYP450 2C19 inhibitorNon-inhibitor0.9078
CYP450 3A4 inhibitorNon-inhibitor0.9641
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9351
Ames testNon AMES toxic0.9674
CarcinogenicityNon-carcinogens0.5328
BiodegradationNot ready biodegradable0.9665
Rat acute toxicity2.7680 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9865
hERG inhibition (predictor II)Non-inhibitor0.9293
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0302 mg/mLALOGPS
logP3.38ALOGPS
logP3.42ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity58.67 m3·mol-1ChemAxon
Polarizability21.43 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoic acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein kinase binding
Specific Function:
Potent inhibitor of cell death. Inhibits activation of caspases. Appears to regulate cell death by blocking the voltage-dependent anion channel (VDAC) by binding to it and preventing the release of the caspase activator, CYC1, from the mitochondrial membrane. Also acts as a regulator of G2 checkpoint and progression to cytokinesis during mitosis.Isoform Bcl-X(L) also regulates presynaptic plast...
Gene Name:
BCL2L1
Uniprot ID:
Q07817
Molecular Weight:
26048.8 Da
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:10592235 ]
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Drug created on September 15, 2010 15:18 / Updated on August 17, 2016 12:24