GLPG-3221

CAT: 0931-T13704-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T13704-01Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2222264-64-2

Target

Others, CFTR

Related Pathways

Others, Membrane transporter/Ion channel

Bioactivity

GLPG-3221 can be uesd for the treatment of cystic fibrosis.GLPG-3221 is a potent, orally active corrector of CFTR (cystic fibrosis transmembrane conductance regulator), with an EC50 of 105 nM.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Abbv/glpg-3221

CAS Number	2222264-64-2
PubChem CID	139443340
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 Formula	C30H37F3N2O6
Molecular Weight	578.6
XLogP	5.3
Topological Polar Surface Area	98.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	41
Formal Charge	0
Complexity	912

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

CAS: 2222264-64-2

CID: 139443340

Formula: C30H37F3N2O6

MW: 578.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	578.6
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	578.26037139
Monoisotopic Mass	578.26037139
Topological Polar Surface Area	98.2 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	912
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GLPG-3221

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