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PROTAC Her3 Degrader-8

CAT: 0931-T77976-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T77976-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2103331-95-7
Target
PROTACs
Related Pathways
PROTAC
Bioactivity
PROTAC Her3 Degrader-8 (Compound PP2) is a proteolysis targeting chimera (PROTAC) that degrades the Her3 protein in vitro and in cellular assays, with potential applications in investigating diseases modulated by HER family proteins [1].
Smiles
NC1=C2C(=NN(C2=NC=N1)C3CCN(CC(N[C@@H](C(=O)N4[C@@H](C(NCC5=CC=C(C=C5)C6=C(C)N=CS6)=O)C[C@H](O)C4)[C@@](C)(C)C)=O)CC3)C7=CC(NC(C=C)=O)=C(OC8=CC=CC=C8)C=C7
Molecular Formula
C49H55N11O6S
Molecular Weight
926.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC Her3 Degrader-8
CAS Number2103331-95-7
PubChem CID148838681
IUPAC Name(2R,4S)-1-[(2R)-2-[[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC49H55N11O6S
Molecular Weight926.1
XLogP5.4
Topological Polar Surface Area251
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count67
Formal Charge0
Complexity1700
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3C[C@@H](CN3C(=O)[C@@H](C(C)(C)C)NC(=O)CN4CCC(CC4)N5C6=NC=NC(=C6C(=N5)C7=CC(=C(C=C7)OC8=CC=CC=C8)NC(=O)C=C)N)O
InChI
InChI=1S/C49H55N11O6S/c1-6-39(62)55-36-22-32(16-17-38(36)66-35-10-8-7-9-11-35)42-41-45(50)52-27-53-46(41)60(57-42)33-18-20-58(21-19-33)26-40(63)56-44(49(3,4)5)48(65)59-25-34(61)23-37(59)47(64)51-24-30-12-14-31(15-13-30)43-29(2)54-28-67-43/h6-17,22,27-28,33-34,37,44,61H,1,18-21,23-26H2,2-5H3,(H,51,64)(H,55,62)(H,56,63)(H2,50,52,53)/t34-,37+,44-/m0/s1
InChIKey
OVCGHYOSRVGRMJ-RQWACUIYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC Her3 Degrader-8
CAS: 2103331-95-7
CID: 148838681
Formula: C49H55N11O6S
MW: 926.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight926.1
XLogP35.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass925.40574969
Monoisotopic Mass925.40574969
Topological Polar Surface Area251 Ų
Heavy Atom Count67
Formal Charge0
Complexity1700
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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Alternative Products

CatalogName
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MBS5820758PROTAC IRAK4 degrader-8
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GTR19234722-01PROTAC ERα Degrader-8
HY-138555-01PROTAC BRD4 Degrader-8
HY-161882PROTAC SMARCA2 degrader-8
HY-153901-01PROTAC EGFR degrader 8
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