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GDCNF-11

CAT: 0013-GTR19238670-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19238670-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GDCNF-11 is an HSP90-based HIM-PROTAC that induces ferroptosis by degrading GPX4, with a DC50 of 0.08 μM in HT-1080 cells. This tool compound is used in vitro to study ferroptosis mechanisms and explore therapeutic strategies for cancer research.
CAS Number
2991588-80-6
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery
Smiles
O=C (NCCC=1C=CC=CC1) C (C=2SC=CC2) N (C (=O) CCl) C3=CC=C (OCC=4N=NN (C4) CC (=O) N5CCC (CCNC6=NC (=NC7=C6N=CN7CC8=NC=C (C (OC) =C8C) C) N) CC5) C (Cl) =C3
Molecular Formula
C48H53Cl2N13O5S
Molecular Weight
994.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[4-[[1-[2-[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperidin-1-yl]-2-oxoethyl]triazol-4-yl]methoxy]-3-chloro-N-(2-chloroacetyl)anilino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CAS Number2991588-80-6
PubChem CID172652607
IUPAC Name2-[4-[[1-[2-[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperidin-1-yl]-2-oxoethyl]triazol-4-yl]methoxy]-3-chloro-N-(2-chloroacetyl)anilino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
Molecular FormulaC48H53Cl2N13O5S
Molecular Weight995.0
XLogP6.3
Topological Polar Surface Area242
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count69
Formal Charge0
Complexity1640
SMILES
CC1=CN=C(C(=C1OC)C)CN2C=NC3=C(N=C(N=C32)N)NCCC4CCN(CC4)C(=O)CN5C=C(N=N5)COC6=C(C=C(C=C6)N(C(C7=CC=CS7)C(=O)NCCC8=CC=CC=C8)C(=O)CCl)Cl
InChI
InChI=1S/C48H53Cl2N13O5S/c1-30-24-54-37(31(2)44(30)67-3)26-61-29-55-42-45(56-48(51)57-46(42)61)52-17-13-33-15-19-60(20-16-33)41(65)27-62-25-34(58-59-62)28-68-38-12-11-35(22-36(38)50)63(40(64)23-49)43(39-10-7-21-69-39)47(66)53-18-14-32-8-5-4-6-9-32/h4-12,21-22,24-25,29,33,43H,13-20,23,26-28H2,1-3H3,(H,53,66)(H3,51,52,56,57)
InChIKey
VHLGVHIKCZCGGM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[1-[2-[4-[2-[[2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-6-yl]amino]ethyl]piperidin-1-yl]-2-oxoethyl]triazol-4-yl]methoxy]-3-chloro-N-(2-chloroacetyl)anilino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CAS: 2991588-80-6
CID: 172652607
Formula: C48H53Cl2N13O5S
MW: 995.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight995.0
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass993.3390384
Monoisotopic Mass993.3390384
Topological Polar Surface Area242 Ų
Heavy Atom Count69
Formal Charge0
Complexity1640
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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