PHENYLBUTANOIC ACID

Search structure
Status: Approved (1996)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7WY7YBI87E

Structure
InChI Key OBKXEAXTFZPCHS-UHFFFAOYSA-N
Smile O=C(O)CCCc1ccccc1
InChI
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 2.09
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 125.6
Enzyme Transferase
- - - - 20.4
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 260000 - 2800 40
Epigenetic regulator Eraser Histone deacetylase HDAC class IIa
- - - 2800 40
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 240000 - 2800 -4.8-15.31
Epigenetic regulator Eraser Histone deacetylase HDAC class IV
- - - 2800 40
Membrane receptor Taste family G protein-coupled receptor Taste receptor (taste family GPCR)
- - - - 40
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 62.24

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Maple Syrup Urine Disease 2 D008375 ClinicalTrials
beta-Thalassemia 2 D017086 ClinicalTrials
Tuberculosis, Pulmonary 2 D014397 ClinicalTrials
HIV Infections 2 D015658 ClinicalTrials
Brain Neoplasms 2 D001932 ClinicalTrials
Neuroblastoma 1 D009447 ClinicalTrials
Myositis, Inclusion Body 1 D018979 ClinicalTrials

Cross References

Resources Reference
ChEBI 41500
ChEMBL CHEMBL1469
DrugBank DB02000
DrugCentral 24
EPA CompTox DTXSID2037631
FDA SRS 7WY7YBI87E
Human Metabolome Database HMDB00543
Guide to Pharmacology 8480
PDB CLT
PubChem 4775
SureChEMBL SCHEMBL1716
ZINC ZINC000000056568
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