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SIAIS178

CAT: 0931-T12907-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T12907-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2376047-73-1
Target
PROTACs, Ligand for E3 Ligase, Bcr-Abl
Related Pathways
Angiogenesis, Cytoskeletal Signaling, Tyrosine Kinase/Adaptors, PROTAC
Purity
0.9807
Bioactivity
SIAIS178 is a selective PROTAC degrader targeting BCR-ABL with an IC50 of 24 nM. It degrades BCR-ABL protein by recruiting the VHL E3 ubiquitin ligase, inhibiting leukaemia cell growth in vitro and causing regression of K562 xenograft tumours.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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