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DF-461

CAT: 0013-GTR19199308-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199308-01Size:25 mg
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Description
DF-461 is a potent and selective small molecule inhibitor of squalene synthase (SQS), a key enzyme in the cholesterol biosynthesis pathway. It is a valuable research tool for studying lipid metabolism and has been utilized in both in vitro enzymatic assays and in vivo models of hypercholesterolemia.
CAS Number
937051-40-6
Field of Research
Metabolism Research
Smiles
C (F) (F) (F) C=1N2C=3C ([C@H] (O[C@H] (CC (O) =O) C2=NN1) C4=C (Cl) C (OC) =CC=C4) =CC (Cl) =CC3
Molecular Formula
C20H14Cl2F3N3O4
Molecular Weight
488.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(trans)-8-Chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CAS Number937051-40-6
PubChem CID57777744
IUPAC Name2-[(4R,6S)-8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
Molecular FormulaC20H14Cl2F3N3O4
Molecular Weight488.2
XLogP3.7
Topological Polar Surface Area86.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity691
SMILES
COC1=CC=CC(=C1Cl)[C@@H]2C3=C(C=CC(=C3)Cl)N4C(=NN=C4C(F)(F)F)[C@H](O2)CC(=O)O
InChI
InChI=1S/C20H14Cl2F3N3O4/c1-31-13-4-2-3-10(16(13)22)17-11-7-9(21)5-6-12(11)28-18(14(32-17)8-15(29)30)26-27-19(28)20(23,24)25/h2-7,14,17H,8H2,1H3,(H,29,30)/t14-,17-/m1/s1
InChIKey
QHQPTCVXOHKDJV-RHSMWYFYSA-N
Chemical Structure
2D Structure
2D structure of [(trans)-8-Chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CAS: 937051-40-6
CID: 57777744
Formula: C20H14Cl2F3N3O4
MW: 488.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.2
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass487.0313458
Monoisotopic Mass487.0313458
Topological Polar Surface Area86.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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