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SIAIS178

CAT: 0013-GTR19204792-03Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19204792-03Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SIAIS178 is a potent and selective PROTAC molecule that targets BCR-ABL for degradation via recruitment of the VHL E3 ligase, with an IC50 of 24 nM. It demonstrates robust anti-proliferative activity in leukemia cell cultures and has been shown to induce regression in K562 xenograft tumor models in vivo.
CAS Number
2376047-73-1
Product Name Alternative
BcrAbl, Bcr-Abl, SIAIS 178, SIAIS178, SIAIS-178, SIAI S178, VHL
Field of Research
Cardiovascular Research, Pharmacology & Drug Discovery, Signal Transduction
Purity
98.07% (May vary between batches)
Solubility
DMSO:245 mg/mL (241.93 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (4.94 mM)
Smiles
C ([C@@H] (NC (CCCCCCC (=O) N1CCN (CC1) C=2C=C (NC=3SC (C (NC4=C (C) C=CC=C4Cl) =O) =CN3) N=C (C) N2) =O) [C@] (C) (C) C) (=O) N5[C@H] (C (NCC6=CC=C (C=C6) C7=C (C) N=CS7) =O) C[C@@H] (O) C5
Molecular Formula
C50H62ClN11O6S2
Molecular Weight
1012.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Siais178
CAS Number2376047-73-1
PubChem CID139474625
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[8-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Molecular FormulaC50H62ClN11O6S2
Molecular Weight1012.7
XLogP7.5
Topological Polar Surface Area271
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Heavy Atom Count70
Formal Charge0
Complexity1750
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)C(=O)CCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C
InChI
InChI=1S/C50H62ClN11O6S2/c1-30-12-11-13-36(51)43(30)59-47(67)38-27-53-49(70-38)57-39-25-40(56-32(3)55-39)60-20-22-61(23-21-60)42(65)15-10-8-7-9-14-41(64)58-45(50(4,5)6)48(68)62-28-35(63)24-37(62)46(66)52-26-33-16-18-34(19-17-33)44-31(2)54-29-69-44/h11-13,16-19,25,27,29,35,37,45,63H,7-10,14-15,20-24,26,28H2,1-6H3,(H,52,66)(H,58,64)(H,59,67)(H,53,55,56,57)/t35-,37+,45-/m1/s1
InChIKey
YGQREOJIRFCRKQ-ZIBKGDFVSA-N
Chemical Structure
2D Structure
2D structure of Siais178
CAS: 2376047-73-1
CID: 139474625
Formula: C50H62ClN11O6S2
MW: 1012.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1012.7
XLogP37.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Exact Mass1011.4014488
Monoisotopic Mass1011.4014488
Topological Polar Surface Area271 Ų
Heavy Atom Count70
Formal Charge0
Complexity1750
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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