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BRD8518

CAT: 0013-GTR19238970-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238970-03Size:100 mg
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Description
BRD8518 is a potent small molecule PCSK9 inhibitor (EC50=0.23 μM) used in cardiovascular research. It functions by upregulating LDL receptor expression to enhance LDL uptake, thereby lowering lipid levels in experimental models for atherosclerosis and hypercholesterolemia studies.
CAS Number
1565828-01-4
Field of Research
Metabolism Research
Smiles
O=C1C=2C (OC[C@]3 ([C@@] (N1C) (CC[C@@H] (CC (NC4CC=5C (C4) =CC=CC5) =O) O3) [H]) [H]) =CC=C (NC (=O) C6=CC=C (C (F) (F) F) C=C6) C2
Molecular Formula
C33H32F3N3O5
Molecular Weight
607.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 73819568
CAS Number1565828-01-4
PubChem CID73819568
IUPAC NameN-[(2S,4aS,12aR)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
Molecular FormulaC33H32F3N3O5
Molecular Weight607.6
XLogP4.7
Topological Polar Surface Area97
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)C(F)(F)F)CC(=O)NC5CC6=CC=CC=C6C5
InChI
InChI=1S/C33H32F3N3O5/c1-39-27-12-11-25(17-30(40)37-24-14-20-4-2-3-5-21(20)15-24)44-29(27)18-43-28-13-10-23(16-26(28)32(39)42)38-31(41)19-6-8-22(9-7-19)33(34,35)36/h2-10,13,16,24-25,27,29H,11-12,14-15,17-18H2,1H3,(H,37,40)(H,38,41)/t25-,27-,29-/m0/s1
InChIKey
CCWJWXJNOLFYBD-RWPDHJIBSA-N
Chemical Structure
2D Structure
2D structure of CID 73819568
CAS: 1565828-01-4
CID: 73819568
Formula: C33H32F3N3O5
MW: 607.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight607.6
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass607.22940562
Monoisotopic Mass607.22940562
Topological Polar Surface Area97 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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