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CPI1

CAT: 0804-HY-P10856-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P10856-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CPI1 is a potent and highly specific multidrug resistance protein 1 (MRP1) inhibitor. CPI1 inhibits MRP1 (Ki: 100 nM) with nanomolar potency but shows minimal inhibition of P-glycoprotein (Pgp) . CPI1 and LTC4 compete to bind to the same site of MRP1, inhibiting ATP hydrolysis and substrate transport. CPI1 can be used to study drug delivery and chemotherapy resistance in cancer[1].
CAS Number
3085809-95-3
UNSPSC
12352209
Target
P-glycoprotein
Related Pathways
Membrane Transporter/Ion Channel
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
98.34
Solubility
DMSO : 50 mg/mL
Smiles
O=C(CSC[C@H](NC1=O)C(O)=O)N[C@@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1[C@@H](C)O)=O)CO)=O)CC(O)=O)=O)CC2=CC=CC=C2)=O)CCC(N)=O)=O)CCC(O)=O)=O)CC3=CC=C(O)C=C3)=O)CC4=CC=C(O)C=C4)=O)CC5=CNC6=CC=CC=C56)=O)CC7=CNC=N7)=O)CC(C)C)=O)CC(N)=O)=O)=O)CC8=CNC9=CC=CC=C89)=O)CC%10=CC=CC=C%10)=O)CC%11=CC=C(O)C=C%11
Molecular Formula
C111H131N23O30S
Molecular Weight
2299.43
References & Citations
[1]Pietz HL, et al. A macrocyclic peptide inhibitor traps MRP1 in a catalytically incompetent conformation. Proc Natl Acad Sci U S A. 2023 Mar 14;120 (11) :e2220012120.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Ac(1)-D-Tyr-Phe-Trp-Gly-Asn-Leu-His-Trp-Tyr-Tyr-Glu-Gln-Phe-Asp-Ser-Thr-Cys(1)-OH
CAS Number3085809-95-3
PubChem CID172677248
IUPAC Name(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,45S,48S,51R)-39-(2-amino-2-oxoethyl)-18-(3-amino-3-oxopropyl)-15,48-dibenzyl-21-(2-carboxyethyl)-12-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-24,27,51-tris[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-4-ylmethyl)-30,45-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-heptadecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-heptadecazacyclotetrapentacontane-3-carboxylic acid
Molecular FormulaC111H131N23O30S
Molecular Weight2299.4
XLogP1.9
Topological Polar Surface Area879
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count32
Rotatable Bond Count31
Heavy Atom Count165
Formal Charge0
Complexity5140
SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)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)N1)CO)CC(=O)O)CC2=CC=CC=C2)CCC(=O)N)CCC(=O)O)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CC7=CNC=N7)CC(C)C)CC(=O)N)CC8=CNC9=CC=CC=C98)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)C(=O)O)O
InChI
InChI=1S/C111H131N23O30S/c1-57(2)38-76-99(151)130-84(46-66-51-114-56-118-66)106(158)129-83(45-65-50-116-73-21-13-11-19-71(65)73)105(157)127-81(43-63-26-32-69(139)33-27-63)102(154)126-80(42-62-24-30-68(138)31-25-62)101(153)122-75(35-37-93(144)145)97(149)121-74(34-36-89(112)140)98(150)124-78(39-59-14-6-4-7-15-59)104(156)131-86(48-94(146)147)108(160)132-87(53-135)109(161)134-95(58(3)136)110(162)133-88(111(163)164)54-165-55-92(143)120-77(41-61-22-28-67(137)29-23-61)100(152)125-79(40-60-16-8-5-9-17-60)103(155)128-82(44-64-49-115-72-20-12-10-18-70(64)72)96(148)117-52-91(142)119-85(47-90(113)141)107(159)123-76/h4-33,49-51,56-58,74-88,95,115-116,135-139H,34-48,52-55H2,1-3H3,(H2,112,140)(H2,113,141)(H,114,118)(H,117,148)(H,119,142)(H,120,143)(H,121,149)(H,122,153)(H,123,159)(H,124,150)(H,125,152)(H,126,154)(H,127,157)(H,128,155)(H,129,158)(H,130,151)(H,131,156)(H,132,160)(H,133,162)(H,134,161)(H,144,145)(H,146,147)(H,163,164)/t58-,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,95+/m1/s1
InChIKey
VKDWYSICSHFUSA-OWOSNWKNSA-N
Chemical Structure
2D Structure
2D structure of Ac(1)-D-Tyr-Phe-Trp-Gly-Asn-Leu-His-Trp-Tyr-Tyr-Glu-Gln-Phe-Asp-Ser-Thr-Cys(1)-OH
CAS: 3085809-95-3
CID: 172677248
Formula: C111H131N23O30S
MW: 2299.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2299.4
XLogP31.9
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count32
Rotatable Bond Count31
Exact Mass2298.9186459
Monoisotopic Mass2297.9152910
Topological Polar Surface Area879 Ų
Heavy Atom Count165
Formal Charge0
Complexity5140
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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