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GSTO-IN-2

CAT: 0931-T11504Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T11504Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1202710-57-3
Target
GST
Related Pathways
Oxidation-Reduction
Purity
0.98
Bioactivity
GSTO-IN-2 is a glutathione S-transferase inhibitor with IC50 values of 1.4 μM for GSTP1-1, 16.3 μM for GSTM1, and 3.6 μM for GSTA2.
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@H](OC([C@@H](NC(CC[C@@H](C(O)=O)N)=O)CC(O)=O)=O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H]
Molecular Formula
C33H52N2O9
Molecular Weight
620.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Gsto-IN-2
CAS Number1202710-57-3
PubChem CID45102203
IUPAC Name(2S)-2-amino-5-[[(2S)-3-carboxy-1-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC33H52N2O9
Molecular Weight620.8
XLogP2.4
Topological Polar Surface Area193
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Heavy Atom Count44
Formal Charge0
Complexity1110
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C)C
InChI
InChI=1S/C33H52N2O9/c1-18(4-11-28(37)38)22-7-8-23-21-6-5-19-16-20(12-14-32(19,2)24(21)13-15-33(22,23)3)44-31(43)26(17-29(39)40)35-27(36)10-9-25(34)30(41)42/h18-26H,4-17,34H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20-,21+,22-,23+,24+,25+,26+,32+,33-/m1/s1
InChIKey
GEYBDXYFLCDBPT-RHGDXGROSA-N
Chemical Structure
2D Structure
2D structure of Gsto-IN-2
CAS: 1202710-57-3
CID: 45102203
Formula: C33H52N2O9
MW: 620.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight620.8
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Exact Mass620.36728124
Monoisotopic Mass620.36728124
Topological Polar Surface Area193 Ų
Heavy Atom Count44
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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