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Anticancer agent 127

CAT: 0931-T79247-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T79247-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2410953-19-2
Target
IAP
Related Pathways
Apoptosis
Bioactivity
Anticancer agent 127 (142D6), an IAP inhibitor, covalently binds to the BIR3 domains of XIAP, cIAP1, and cIAP2, with IC50 values of 12 nM, 14 nM, and 9 nM, respectively, demonstrating anticancer effects [1].
Smiles
N(C(=O)[C@H]1N(C([C@@H](NC([C@@H](NC)C)=O)[C@@H]2CCCCC2)=O)CCC1)[C@H]3C=4C(=C(OS(F)(=O)=O)C=CC4)CC3
Molecular Formula
C26H37FN4O6S
Molecular Weight
552.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 127
CAS Number2410953-19-2
PubChem CID155561157
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-2-[[(1R)-4-fluorosulfonyloxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine
Molecular FormulaC26H37FN4O6S
Molecular Weight552.7
XLogP3.3
Topological Polar Surface Area142
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity969
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3CCC4=C3C=CC=C4OS(=O)(=O)F)NC
InChI
InChI=1S/C26H37FN4O6S/c1-16(28-2)24(32)30-23(17-8-4-3-5-9-17)26(34)31-15-7-11-21(31)25(33)29-20-14-13-19-18(20)10-6-12-22(19)37-38(27,35)36/h6,10,12,16-17,20-21,23,28H,3-5,7-9,11,13-15H2,1-2H3,(H,29,33)(H,30,32)/t16-,20+,21-,23-/m0/s1
InChIKey
YVERFLKIJOIKPE-HXGJMTJLSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 127
CAS: 2410953-19-2
CID: 155561157
Formula: C26H37FN4O6S
MW: 552.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.7
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass552.24178425
Monoisotopic Mass552.24178425
Topological Polar Surface Area142 Ų
Heavy Atom Count38
Formal Charge0
Complexity969
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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