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GLPG-3221

CAT: 0013-GTR19204334-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204334-01Size:25 mg
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Description
GLPG-3221 is an orally bioavailable, potent CFTR corrector with an EC50 of 105 nM, intended for cystic fibrosis research. It is utilized in both in vitro and in vivo experimental models to investigate the rescue of mutant CFTR function and potential therapeutic applications.
CAS Number
2222264-64-2
Field of Research
Pharmacology & Drug Discovery
Smiles
C (=O) (N1[C@H] ([C@@H] (OCC2=C (OC) N=CC (C (F) (F) F) =C2) [C@H] ([C@] (C) (C) C) [C@H]1C (O) =O) C3=C (C) C=CC=C3) [C@@H]4CCCCO4
Molecular Formula
C30H37F3N2O6
Molecular Weight
578.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Abbv/glpg-3221
CAS Number2222264-64-2
PubChem CID139443340
IUPAC Name(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC30H37F3N2O6
Molecular Weight578.6
XLogP5.3
Topological Polar Surface Area98.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity912
SMILES
CC1=CC=CC=C1[C@H]2[C@H]([C@@H]([C@H](N2C(=O)[C@@H]3CCCCO3)C(=O)O)C(C)(C)C)OCC4=C(N=CC(=C4)C(F)(F)F)OC
InChI
InChI=1S/C30H37F3N2O6/c1-17-10-6-7-11-20(17)23-25(41-16-18-14-19(30(31,32)33)15-34-26(18)39-5)22(29(2,3)4)24(28(37)38)35(23)27(36)21-12-8-9-13-40-21/h6-7,10-11,14-15,21-25H,8-9,12-13,16H2,1-5H3,(H,37,38)/t21-,22+,23-,24-,25-/m0/s1
InChIKey
YFEYDNAKCSOOOG-YCXOGWGTSA-N
Chemical Structure
2D Structure
2D structure of Abbv/glpg-3221
CAS: 2222264-64-2
CID: 139443340
Formula: C30H37F3N2O6
MW: 578.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass578.26037139
Monoisotopic Mass578.26037139
Topological Polar Surface Area98.2 Ų
Heavy Atom Count41
Formal Charge0
Complexity912
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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