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HEMTAC WEE1 degrader-1

CAT: 0013-GTR19258095-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19258095-01Size:10 mg
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Description
HEMTACWEE1degrader-1 is a WEE1-targeting heterobifunctional chimeric degrader (HEMTAC) facilitated by HSP90, exhibiting an HSP90 enzyme inhibitory activity with an IC50 of 16.76 nM. It enhances the ubiquitination and subsequent degradation of WEE1, effectively blocking the G2/M cell cycle transition. This compound shows anticancer properties in patient-derived xenograft (PDX) models of acute myeloid leukemia (AML) . HEMTACWEE1degrader-1 is utilized in AML research.
CAS Number
3002417-64-0
Field of Research
Cancer Biology, Cell Biology, Metabolism Research, Signal Transduction
Smiles
O=C (NCC) C1=NN=C (C=2C=C (C (O) =CC2O) C (C) C) N1C3=CC=C (C=C3) CN4CCN (CC (=O) NCCCCN5CCN (C6=CC=C (C=C6) NC7=NC=C8C (=O) N (N (C=9N=C (C=CC9) C (O) (C) C) C8=N7) CC=C) CC5) CC4
Molecular Formula
C57H71N15O6
Molecular Weight
1062.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butylamino]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CAS Number3002417-64-0
PubChem CID177823046
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butylamino]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
Molecular FormulaC57H71N15O6
Molecular Weight1062.3
XLogP5.7
Topological Polar Surface Area237
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count21
Heavy Atom Count78
Formal Charge0
Complexity1930
SMILES
CCNC(=O)C1=NN=C(N1C2=CC=C(C=C2)CN3CCN(CC3)CC(=O)NCCCCN4CCN(CC4)C5=CC=C(C=C5)NC6=NC=C7C(=N6)N(N(C7=O)CC=C)C8=CC=CC(=N8)C(C)(C)O)C9=CC(=C(C=C9O)O)C(C)C
InChI
InChI=1S/C57H71N15O6/c1-7-23-70-55(77)45-35-60-56(63-51(45)72(70)49-13-11-12-48(62-49)57(5,6)78)61-40-16-20-41(21-17-40)69-31-29-66(30-32-69)24-10-9-22-59-50(75)37-68-27-25-67(26-28-68)36-39-14-18-42(19-15-39)71-52(64-65-53(71)54(76)58-8-2)44-33-43(38(3)4)46(73)34-47(44)74/h7,11-21,33-35,38,73-74,78H,1,8-10,22-32,36-37H2,2-6H3,(H,58,76)(H,59,75)(H,60,61,63)
InChIKey
VWKHGQQDVPXYOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butylamino]-2-oxoethyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CAS: 3002417-64-0
CID: 177823046
Formula: C57H71N15O6
MW: 1062.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1062.3
XLogP35.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count21
Exact Mass1061.57117504
Monoisotopic Mass1061.57117504
Topological Polar Surface Area237 Ų
Heavy Atom Count78
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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