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PROTAC PARP1 degrader-2

CAT: 0931-T89589-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89589-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2923686-62-6
Bioactivity
PROTACPARP1 degrader-2 (Compound 72) is a potent PROTAC degrader of PARP, achieving a DC50 of less than 10 nM in MDA-MB-231 cells. Additionally, this compound effectively inhibits the viability of MDA-MB-436 cells with an IC50 of less than 100 nM.
Smiles
O=C(NC1CCN(C2=CC=C3C(=O)N(C(=O)C3=C2)C4C(=O)NC(=O)CC4)CC1)C5=NC(F)=C(C=C5)N6CCN(CC=7C=CC=8N=C(C(=O)NC8C7F)C)CC6
Molecular Formula
C38H37F2N9O6
Molecular Weight
753.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC PARP1 degrader-2
CAS Number2923686-62-6
PubChem CID168228760
IUPAC NameN-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-6-fluoro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
Molecular FormulaC38H37F2N9O6
Molecular Weight753.8
XLogP1.8
Topological Polar Surface Area177
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count55
Formal Charge0
Complexity1580
SMILES
CC1=NC2=C(C(=C(C=C2)CN3CCN(CC3)C4=C(N=C(C=C4)C(=O)NC5CCN(CC5)C6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)F)F)NC1=O
InChI
InChI=1S/C38H37F2N9O6/c1-20-34(51)45-32-26(41-20)5-2-21(31(32)39)19-46-14-16-48(17-15-46)28-7-6-27(43-33(28)40)35(52)42-22-10-12-47(13-11-22)23-3-4-24-25(18-23)38(55)49(37(24)54)29-8-9-30(50)44-36(29)53/h2-7,18,22,29H,8-17,19H2,1H3,(H,42,52)(H,45,51)(H,44,50,53)
InChIKey
GOWMOJKFENPSNW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC PARP1 degrader-2
CAS: 2923686-62-6
CID: 168228760
Formula: C38H37F2N9O6
MW: 753.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight753.8
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass753.28348626
Monoisotopic Mass753.28348626
Topological Polar Surface Area177 Ų
Heavy Atom Count55
Formal Charge0
Complexity1580
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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CatalogName
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GTR19249874-01PROTAC PARP1 degrader-4
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HY-169072PROTAC MLKL Degrader-2
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