Identification
Name4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID
Accession NumberDB08562
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 309.3591
Monoisotopic: 309.136493479
Chemical FormulaC19H19NO3
InChI KeyFTXJWRRYLLRFMG-MDZDMXLPSA-N
InChI
InChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+
IUPAC Name
4-({4-[(E)-2-phenylethenyl]phenyl}carbamoyl)butanoic acid
SMILES
OC(=O)CCCC(=O)NC1=CC=C(\C=C\C2=CC=CC=C2)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ig kappa chain C regionProteinunknownNot AvailableHumanP01834 details
Ig gamma-1 chain C regionProteinunknownNot AvailableHumanP01857 details
Ig kappa chain V-II region TEWProteinunknownNot AvailableHumanP01615 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00133 mg/mLALOGPS
logP3.13ALOGPS
logP3.82ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.87 m3·mol-1ChemAxon
Polarizability35.04 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8859
Blood Brain Barrier+0.9857
Caco-2 permeable-0.5213
P-glycoprotein substrateNon-substrate0.6878
P-glycoprotein inhibitor INon-inhibitor0.9012
P-glycoprotein inhibitor IINon-inhibitor0.8959
Renal organic cation transporterNon-inhibitor0.8842
CYP450 2C9 substrateNon-substrate0.717
CYP450 2D6 substrateNon-substrate0.8655
CYP450 3A4 substrateNon-substrate0.5965
CYP450 1A2 substrateNon-inhibitor0.6104
CYP450 2C9 inhibitorNon-inhibitor0.8752
CYP450 2D6 inhibitorNon-inhibitor0.8933
CYP450 2C19 inhibitorNon-inhibitor0.8795
CYP450 3A4 inhibitorNon-inhibitor0.8515
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8274
Ames testNon AMES toxic0.8339
CarcinogenicityNon-carcinogens0.8858
BiodegradationNot ready biodegradable0.532
Rat acute toxicity1.8227 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9762
hERG inhibition (predictor II)Non-inhibitor0.9213
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassStilbenes
Direct ParentStilbenes
Alternative ParentsAnilides / Styrenes / N-arylamides / Fatty amides / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsStilbene / Anilide / Styrene / N-arylamide / Monocyclic benzene moiety / Fatty amide / Fatty acyl / Benzenoid / Carboxamide group / Secondary carboxylic acid amide
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsmonocarboxylic acid, dicarboxylic acid monoamide (CHEBI:45573 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGKC
Uniprot ID:
P01834
Uniprot Name:
Ig kappa chain C region
Molecular Weight:
11608.765 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Immunoglobulin receptor binding
Specific Function:
Not Available
Gene Name:
IGHG1
Uniprot ID:
P01857
Uniprot Name:
Ig gamma-1 chain C region
Molecular Weight:
36105.695 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 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
V region of the variable domain of immunoglobulin light chains that participates in the antigen recognition (PubMed:24600447). Immunoglobulins, also known as antibodies, are membrane-bound or secreted glycoproteins produced by B lymphocytes. In the recognition phase of humoral immunity, the membrane-bound immunoglobulins serve as receptors which, upon binding of a specific antigen, trigger the clonal expansion and differentiation of B lymphocytes into immunoglobulins-secreting plasma cells. Secreted immunoglobulins mediate the effector phase of humoral immunity, which results in the elimination of bound antigens (PubMed:20176268, PubMed:22158414). The antigen binding site is formed by the variable domain of one heavy chain, together with that of its associated light chain. Thus, each immunoglobulin has two antigen binding sites with remarkable affinity for a particular antigen. The variable domains are assembled by a process called V-(D)-J rearrangement and can then be subjected to somatic hypermutations which, after exposure to antigen and selection, allow affinity maturation for a particular antigen (PubMed:20176268, PubMed:17576170).
Specific Function:
Antigen binding
Gene Name:
IGKV2D-28
Uniprot ID:
P01615
Uniprot Name:
Immunoglobulin kappa variable 2D-28
Molecular Weight:
12956.625 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 ]
Drug created on September 15, 2010 15:32 / Updated on June 11, 2017 21:18