VX-809 10mM * 1mL in DMSO

CAT: 0628-A10986-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No

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CAT#:0628-A10986-10mM-DSize:10 mM x 1mL in DMSO

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CAS Number

936727-05-8

Chemical Information

Lumacaftor

Lumacaftor is an aromatic amide obtained by formal condensation of the carboxy group of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid with the aromatic amino group of 3-(6-amino-3-methylpyridin-2-yl)benzoic acid. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a member of benzoic acids, a member of pyridines, an organofluorine compound, a member of benzodioxoles, a member of cyclopropanes and an aromatic amide.

CAS Number	936727-05-8
PubChem CID	16678941
IUPAC Name	3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
Molecular Formula	C24H18F2N2O5
Molecular Weight	452.4
XLogP	4.4
Topological Polar Surface Area	97.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	776

SMILES

CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O

InChI

InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)

InChIKey

UFSKUSARDNFIRC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 936727-05-8

CID: 16678941

Formula: C24H18F2N2O5

MW: 452.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	452.4
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	452.11837800
Monoisotopic Mass	452.11837800
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	776
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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MD-0025-2MG	Y27632 (10mM in DMSO)
BUP19121	Tetrahydrozoline Hydrochloride, 10mM (in DMSO)
BUP19033	Tetradecyltrimethylammonium bromide, 10mM (in DMSO)
BUP19963	(2S,3R,4S,5R) -2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride, 10mM (in DMSO)
A8351-5	VX-809
TRC-V900700-50MG	VX 809
C07894-10mM/1mL	Lumacaftor (VX-809)
273822-01	VX-809 (Lumacaftor)
TRC-V900702-75MG	VX 809-d4

VX-809 10mM * 1mL in DMSO

Chemical Information

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