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FABPs ligand 6 (MF6)

CAT: 1568-C18339-1gSize: 1 gDry Ice: NoHazardous: No
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CAT#:1568-C18339-1gSize:1 g
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CAS Number
2988135-14-2
Synonyms
MF6
Smiles
CC (C) C1=CC=C (N2C (C3=CC=CC=C3) =CC (C4=C (OCCCC (O) =O) C=CC (F) =C4) =N2) C=C1
Molecular Formula
C28H27FN2O3
Additionnal Information
FABPs ligand 6 (MF6) is a potent dual inhibitor of FABP5 and FABP7 with KD values of 874 nM and 20 nM, respectively. It rescues mitochondrial function and mitigates FABP5/FABP7-mediated injury, demonstrating potential therapeutic effects in multiple sclerosis (MS) .

Chemical Information

FABPs ligand 6
CAS Number2988135-14-2
PubChem CID164887467
IUPAC Name4-[4-fluoro-2-[5-phenyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]phenoxy]butanoic acid
Molecular FormulaC28H27FN2O3
Molecular Weight458.5
XLogP6.3
Topological Polar Surface Area64.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity633
SMILES
CC(C)C1=CC=C(C=C1)N2C(=CC(=N2)C3=C(C=CC(=C3)F)OCCCC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C28H27FN2O3/c1-19(2)20-10-13-23(14-11-20)31-26(21-7-4-3-5-8-21)18-25(30-31)24-17-22(29)12-15-27(24)34-16-6-9-28(32)33/h3-5,7-8,10-15,17-19H,6,9,16H2,1-2H3,(H,32,33)
InChIKey
WPFTWURGWRECHZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of FABPs ligand 6
CAS: 2988135-14-2
CID: 164887467
Formula: C28H27FN2O3
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass458.20057089
Monoisotopic Mass458.20057089
Topological Polar Surface Area64.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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