BRD2879

CAT: 0013-GTR19197998-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19197998-01Size:50 mg

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Description

BRD2879 is a potent, cell-permeable small molecule inhibitor targeting the IDH1-R132H mutant protein with an IC50 of 50 nM. It is a valuable research tool for studying oncogenic metabolism in vitro and has shown utility in preclinical models for investigating gliomas and other cancers harboring this mutation.

CAS Number

1304750-47-7

Field of Research

Metabolism Research

Smiles

O=S1 (=O) C=2C (O[C@@H] (CN (C (NC3CCCCC3) =O) C) [C@H] (C) CN1[C@H] (CO) C) =CC (C#CC4=CC (F) =CC=C4) =CC2

Molecular Formula

C30H38FN3O5S

Molecular Weight

571.70

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea

3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea is an organofluorine compound.

CAS Number	1304750-47-7
PubChem CID	54619248
IUPAC Name	3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
Molecular Formula	C30H38FN3O5S
Molecular Weight	571.7
XLogP	4.7
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Heavy Atom Count	40
Formal Charge	0
Complexity	1020

SMILES

C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC3=CC(=CC=C3)F)O[C@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO

InChI

InChI=1S/C30H38FN3O5S/c1-21-18-34(22(2)20-35)40(37,38)29-15-14-24(13-12-23-8-7-9-25(31)16-23)17-27(29)39-28(21)19-33(3)30(36)32-26-10-5-4-6-11-26/h7-9,14-17,21-22,26,28,35H,4-6,10-11,18-20H2,1-3H3,(H,32,36)/t21-,22+,28+/m1/s1

InChIKey

YAJYINBQFXCAPI-WENCSYSZSA-N

Chemical Structure

2D Structure

$2D structure of 3-cyclohexyl-1-[[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methylurea$

CAS: 1304750-47-7

CID: 54619248

Formula: C30H38FN3O5S

MW: 571.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	571.7
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	571.25162066
Monoisotopic Mass	571.25162066
Topological Polar Surface Area	108 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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BRD2879

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