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Anticancer agent 128

CAT: 0931-T79248-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79248-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2941243-62-3
Target
IAP
Related Pathways
Apoptosis
Bioactivity
Anticancer agent 128 (compound 1) is an IAP inhibitor that covalently binds to the BIR3 domains of XIAP, cIAP1, and cIAP2, showing IC50 values of 24.9 nM, 19.3 nM, and 10.3 nM, respectively [1].
Smiles
N(C(=O)[C@H]1N(C([C@@H](NC([C@@H](NC)C)=O)C2CCCCC2)=O)CCC1)[C@H]3C=4C(CC3)=C(O)C=CC4
Molecular Formula
C26H38N4O4
Molecular Weight
470.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 128
CAS Number2941243-62-3
PubChem CID170901921
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
Molecular FormulaC26H38N4O4
Molecular Weight470.6
XLogP2.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity740
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3CCC4=C3C=CC=C4O)NC
InChI
InChI=1S/C26H38N4O4/c1-16(27-2)24(32)29-23(17-8-4-3-5-9-17)26(34)30-15-7-11-21(30)25(33)28-20-14-13-19-18(20)10-6-12-22(19)31/h6,10,12,16-17,20-21,23,27,31H,3-5,7-9,11,13-15H2,1-2H3,(H,28,33)(H,29,32)/t16-,20+,21-,23-/m0/s1
InChIKey
PDXPGFKIBOLVGG-HXGJMTJLSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 128
CAS: 2941243-62-3
CID: 170901921
Formula: C26H38N4O4
MW: 470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass470.28930571
Monoisotopic Mass470.28930571
Topological Polar Surface Area111 Ų
Heavy Atom Count34
Formal Charge0
Complexity740
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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