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AZD-4121

CAT: 0013-GTR19208998-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208998-02Size:50 mg
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Description
AZD-4121 is a small molecule inhibitor of the NPC1L1 protein, designed to reduce cholesterol absorption for dyslipidemia research. It is utilized in preclinical studies to investigate lipid metabolism, with applications in both in vitro assays and in vivo animal models of hypercholesterolemia.
CAS Number
1369489-34-8
Smiles
S (C[C@H] (O) C1=CC=C (F) C=C1) [C@@H]2[C@H] (N (C2=O) C3=CC=C (F) C=C3) C4=CC=C (OCC (NCC (N[C@H] (CC5CCCCC5) C (O) =O) =O) =O) C=C4
Molecular Formula
C36H39F2N3O7S
Molecular Weight
695.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Azd-4121
CAS Number1369489-34-8
PubChem CID67273740
IUPAC Name(2R)-3-cyclohexyl-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]propanoic acid
Molecular FormulaC36H39F2N3O7S
Molecular Weight695.8
XLogP5.7
Topological Polar Surface Area171
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1110
SMILES
C1CCC(CC1)C[C@H](C(=O)O)NC(=O)CNC(=O)COC2=CC=C(C=C2)[C@@H]3[C@H](C(=O)N3C4=CC=C(C=C4)F)SC[C@@H](C5=CC=C(C=C5)F)O
InChI
InChI=1S/C36H39F2N3O7S/c37-25-10-6-23(7-11-25)30(42)21-49-34-33(41(35(34)45)27-14-12-26(38)13-15-27)24-8-16-28(17-9-24)48-20-32(44)39-19-31(43)40-29(36(46)47)18-22-4-2-1-3-5-22/h6-17,22,29-30,33-34,42H,1-5,18-21H2,(H,39,44)(H,40,43)(H,46,47)/t29-,30+,33-,34-/m1/s1
InChIKey
FNTLQLXIDNNELB-GBWWDHKLSA-N
Chemical Structure
2D Structure
2D structure of Azd-4121
CAS: 1369489-34-8
CID: 67273740
Formula: C36H39F2N3O7S
MW: 695.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight695.8
XLogP35.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass695.24767809
Monoisotopic Mass695.24767809
Topological Polar Surface Area171 Ų
Heavy Atom Count49
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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