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PROTAC HER2 degrader-1

CAT: 0931-T211553-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T211553-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2897640-93-4
Target
Akt, PROTACs, Apoptosis, ERK, EGFR
Related Pathways
PI3K/Akt/mTOR signaling, Angiogenesis, MAPK, Cytoskeletal Signaling, PROTAC, JAK/STAT signaling, Apoptosis, Tyrosine Kinase/Adaptors
Bioactivity
PROTACHER2 degrader-1 is a highly selective HER2 PROTAC degrader with a DC50 of 69 nM and a Dmax of 96%. It effectively inhibits HER2-positive cell proliferation and tumor growth by inducing sustained HER2 degradation and strongly inhibiting downstream pathways (AKT and ERK) . Additionally, PROTACHER2 degrader-1 can induce apoptosis in BT-474 cells and is useful for researching HER2-positive cancers.
Smiles
O=C1C2=CC=C(C=C2C(=O)N1C3C(=O)NC(=O)CC3)NCCCCCCCN4CCN(CC4)CCCOC5=CC6=NC=NC(NC7=CC=C(OC=8C=CN9N=CN=C9C8)C(=C7)C)=C6C=C5OC
Molecular Formula
C49H55N11O7
Molecular Weight
910.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC HER2 degrader-1
CAS Number2897640-93-4
PubChem CID172005903
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[7-[4-[3-[6-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]heptylamino]isoindole-1,3-dione
Molecular FormulaC49H55N11O7
Molecular Weight910.0
XLogP6.1
Topological Polar Surface Area198
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Heavy Atom Count67
Formal Charge0
Complexity1660
SMILES
CC1=C(C=CC(=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OCCCN4CCN(CC4)CCCCCCCNC5=CC6=C(C=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)OC8=CC9=NC=NN9C=C8
InChI
InChI=1S/C49H55N11O7/c1-32-25-34(10-13-41(32)67-35-15-19-59-44(27-35)52-31-54-59)55-46-38-28-42(65-2)43(29-39(38)51-30-53-46)66-24-8-18-58-22-20-57(21-23-58)17-7-5-3-4-6-16-50-33-9-11-36-37(26-33)49(64)60(48(36)63)40-12-14-45(61)56-47(40)62/h9-11,13,15,19,25-31,40,50H,3-8,12,14,16-18,20-24H2,1-2H3,(H,51,53,55)(H,56,61,62)
InChIKey
IQCKLHMMRZVWLF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC HER2 degrader-1
CAS: 2897640-93-4
CID: 172005903
Formula: C49H55N11O7
MW: 910.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight910.0
XLogP36.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count20
Exact Mass909.42859314
Monoisotopic Mass909.42859314
Topological Polar Surface Area198 Ų
Heavy Atom Count67
Formal Charge0
Complexity1660
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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