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PVTX-321

CAT: 0931-T210847-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210847-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3026004-38-3
Target
Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones
Bioactivity
PVTX-321 is an orally active estrogen receptor α (ERα) degrader. It effectively degrades ERα with a DC50 of 0.15 nM in MCF-7 cells and also shows inhibitory activity against ERα mutants with an IC50 of 59 nM. PVTX-321 holds potential for research in ER+/HER2- breast cancer.
Smiles
C(N1CCC2(C=3C(OC2)=C4C(=CC3)C(=O)N(C4)[C@@H]5C(=O)NC(=O)CC5)CC1)C6CC7(C6)CCN(CC7)C8=CC(OC)=C(C=C8F)[C@H]9[C@H](CCC=%10C9=CC=C(O)C%10)C%11=CC=CC=C%11
Molecular Formula
C51H55FN4O6
Molecular Weight
839
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-3-(1''-((7-(2-fluoro-4-((1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl)methyl)-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4''-piperidin]-7-yl)piperidine-2,6-dione
CAS Number3026004-38-3
PubChem CID170728939
IUPAC Name(3S)-3-[1'-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
Molecular FormulaC51H55FN4O6
Molecular Weight839.0
XLogP7.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count62
Formal Charge0
Complexity1650
SMILES
COC1=CC(=C(C=C1[C@H]2[C@H](CCC3=C2C=CC(=C3)O)C4=CC=CC=C4)F)N5CCC6(CC5)CC(C6)CN7CCC8(CC7)COC9=C8C=CC1=C9CN(C1=O)[C@H]1CCC(=O)NC1=O
InChI
InChI=1S/C51H55FN4O6/c1-61-44-25-43(41(52)24-38(44)46-35(32-5-3-2-4-6-32)9-7-33-23-34(57)8-10-36(33)46)55-21-15-50(16-22-55)26-31(27-50)28-54-19-17-51(18-20-54)30-62-47-39-29-56(42-13-14-45(58)53-48(42)59)49(60)37(39)11-12-40(47)51/h2-6,8,10-12,23-25,31,35,42,46,57H,7,9,13-22,26-30H2,1H3,(H,53,58,59)/t35-,42+,46+/m1/s1
InChIKey
PZALWGOYMJLNSI-KPZRQYOZSA-N
Chemical Structure
2D Structure
2D structure of (S)-3-(1''-((7-(2-fluoro-4-((1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl)methyl)-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4''-piperidin]-7-yl)piperidine-2,6-dione
CAS: 3026004-38-3
CID: 170728939
Formula: C51H55FN4O6
MW: 839.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight839.0
XLogP37.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass838.41056365
Monoisotopic Mass838.41056365
Topological Polar Surface Area112 Ų
Heavy Atom Count62
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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