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XD2-149

CAT: 0931-T200304-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200304-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2710221-08-0
Target
PROTACs, STAT
Related Pathways
Stem Cells, JAK/STAT signaling, PROTAC
Bioactivity
XD2-149 is a PROTAC compound designed to target STAT3. It is composed of the PROTAC target protein ligand Napabucasin, the E3 ligase Thalidomide, and the linker NH2-C5-Azacyclohexane-N-Boc. The conjugate of the E3 ligase and linker is Thalidomide-NH-C5-azacyclohexane-N-Boc, with Thalidomideacid serving as the active comparator for the target protein ligand.
Smiles
O=C(NCCN1CCC(CC1)CCCCCNC2=CC=CC=3C(=O)N(C(=O)C23)C4C(=O)NC(=O)CC4)C=5OC=6C(=O)C=7C=CC=CC7C(=O)C6C5
Molecular Formula
C38H39N5O8
Molecular Weight
693.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-(4-(5-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)pentyl)piperidin-1-yl)ethyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-2-carboxamide
CAS Number2710221-08-0
PubChem CID162650933
IUPAC NameN-[2-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-1-yl]ethyl]-4,9-dioxobenzo[f][1]benzofuran-2-carboxamide
Molecular FormulaC38H39N5O8
Molecular Weight693.7
XLogP4.9
Topological Polar Surface Area175
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count51
Formal Charge0
Complexity1400
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCCC4CCN(CC4)CCNC(=O)C5=CC6=C(O5)C(=O)C7=CC=CC=C7C6=O
InChI
InChI=1S/C38H39N5O8/c44-30-13-12-28(35(47)41-30)43-37(49)25-10-6-11-27(31(25)38(43)50)39-16-5-1-2-7-22-14-18-42(19-15-22)20-17-40-36(48)29-21-26-32(45)23-8-3-4-9-24(23)33(46)34(26)51-29/h3-4,6,8-11,21-22,28,39H,1-2,5,7,12-20H2,(H,40,48)(H,41,44,47)
InChIKey
ZGTJQXJWPMFFEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(4-(5-((2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)pentyl)piperidin-1-yl)ethyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-2-carboxamide
CAS: 2710221-08-0
CID: 162650933
Formula: C38H39N5O8
MW: 693.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.7
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass693.27986322
Monoisotopic Mass693.27986322
Topological Polar Surface Area175 Ų
Heavy Atom Count51
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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