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CP61

CAT: 0931-TP2971-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2971-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1631984-43-4
Target
Others
Related Pathways
Others
Bioactivity
CP61, a cyclic peptide, functions as a dual inhibitor of CtBP1/CtBP2. It binds to CtBP1 with an affinity of 3 μM and inhibits both heterodimerization and homodimerization of CtBP2 with an IC50 value of 19 μM. CP61 shows promise for cancer research.
Smiles
C(C=1C=2C(NC1)=CC=CC2)[C@H]3C(=O)N[C@@]([C@@H](C)O)(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H](CO)C(=O)NCC(=O)N3)[H]
Molecular Formula
C50H73N13O12S
Molecular Weight
1080.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

cyclo[Arg-Met-Tyr-Ser-Gly-Trp-Thr-Val-Val]
CAS Number1631984-43-4
PubChem CID172677514
IUPAC Name2-[3-[(2S,5S,8S,11S,17S,20S,23S,26S)-20-[(1R)-1-hydroxyethyl]-11-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-17-(1H-indol-3-ylmethyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-23,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
Molecular FormulaC50H73N13O12S
Molecular Weight1080.3
XLogP1.1
Topological Polar Surface Area428
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Heavy Atom Count76
Formal Charge0
Complexity2020
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CO)CC4=CC=C(C=C4)O)CCSC)CCCN=C(N)N)C(C)C)C(C)C)O
InChI
InChI=1S/C50H73N13O12S/c1-25(2)39-47(73)58-33(12-9-18-53-50(51)52)43(69)57-34(17-19-76-6)44(70)59-35(20-28-13-15-30(66)16-14-28)45(71)60-37(24-64)42(68)55-23-38(67)56-36(21-29-22-54-32-11-8-7-10-31(29)32)46(72)63-41(27(5)65)49(75)62-40(26(3)4)48(74)61-39/h7-8,10-11,13-16,22,25-27,33-37,39-41,54,64-66H,9,12,17-21,23-24H2,1-6H3,(H,55,68)(H,56,67)(H,57,69)(H,58,73)(H,59,70)(H,60,71)(H,61,74)(H,62,75)(H,63,72)(H4,51,52,53)/t27-,33+,34+,35+,36+,37+,39+,40+,41+/m1/s1
InChIKey
WPIBFFWAWGZEQH-IEEAGJTJSA-N
Chemical Structure
2D Structure
2D structure of cyclo[Arg-Met-Tyr-Ser-Gly-Trp-Thr-Val-Val]
CAS: 1631984-43-4
CID: 172677514
Formula: C50H73N13O12S
MW: 1080.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1080.3
XLogP31.1
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count14
Rotatable Bond Count15
Exact Mass1079.52223599
Monoisotopic Mass1079.52223599
Topological Polar Surface Area428 Ų
Heavy Atom Count76
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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