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Chemical structure of SIM1

GC63776

SIM1

Also known as (2S,4R)-1-[(2S)-2-[[2-[3-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxymethyl]-2-methylpropoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SIM1 is a potent von Hippel-Lindau (VHL)-based trivalent PROTAC capable of degradation for all BET family members, with preference for BRD2 degradation (IC50=1·1 nM; Kd=186 nM)· SIM1 shows sustained anti-cancer activity

ChemicalCAS2719051-84-8MW1618.81FormulaC79H98Cl2N14O13S3
CAS number
2719051-84-8
Molecular weight
1618.81
Formula
C79H98Cl2N14O13S3
InChIKey
RARNTROXRCXFHV-CMRSQZKGSA-N
Catalogue number
GC63776
Brand
GLPBIO
Computed properties PubChem CID 156022820 · XLogP 8.1 · TPSA 405 Ų · H-bond donors 5
XLogP
8.1
TPSA
405 Ų
H-bond donors
5
H-bond acceptors
23
Rotatable bonds
39
Heavy atoms
111

SMILES CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCC(C)(COCCOCCOCCNC(=O)C[C@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C)COCC(=O)N[C@H](C(=O)N8C[C@@H](C[C@H]8C(=O)NCC9=CC=C(C=C9)C1=C(N=CS1)C)O)C(C)(C)C)C1=CC=C(C=C1)Cl)C

Computed descriptors from PubChem (CID 156022820), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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