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Chemistry

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Also known as: 1392278-76-0, Unii-z8mxu5gh4q, Irgd peptide, Irgd, Cend-1, Irgd-peptide
Molecular Formula
C35H57N13O14S2
Molecular Weight
948.0  g/mol
InChI Key
YHTTWXCDIRTOQX-FQJIPJFPSA-N

CEND-1
Internalized-arginylglycylaspartic Acid Cyclic Peptide is a 9 amino acid-based cyclic, tumor specific homing, arginine-glycine-aspartic acid (RGD)-based peptide (CRGDKRGPDC), with tumor penetrating activity. The iRGD contains the RGD motif as well as the C-terminal end binding (CendR) motif that increases internalization. Upon administration, the RGD motif of the iRGD peptide is able to specifically target tumors by binding to alphavbeta3/alphavbeta5 integrins on tumor endothelium. In turn, iRGD is cleaved by specific tumor proteases, which exposes the positively charged CendR motif. This motif binds to neuropilin-1 (NRP-1), a receptor overexpressed on certain tumor cells. This increases vascular permeability of tumor blood vessels and promotes tumor penetration. Compared to other RGD peptides, this agent is able to both improve delivery and increase the accumulation of co-administered or conjugated chemotherapeutic agents in the tumor.
1 2D Structure

CEND-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6S,9S,15S,18R,23R,26S,29S)-18-amino-6-(4-aminobutyl)-9,26-bis(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxylic acid
2.1.2 InChI
InChI=1S/C35H57N13O14S2/c36-8-2-1-5-18-30(57)42-14-25(50)48-10-4-7-23(48)33(60)46-21(12-27(53)54)32(59)47-22(34(61)62)16-64-63-15-17(37)28(55)44-19(6-3-9-40-35(38)39)29(56)41-13-24(49)43-20(11-26(51)52)31(58)45-18/h17-23H,1-16,36-37H2,(H,41,56)(H,42,57)(H,43,49)(H,44,55)(H,45,58)(H,46,60)(H,47,59)(H,51,52)(H,53,54)(H,61,62)(H4,38,39,40)/t17-,18-,19-,20-,21-,22-,23-/m0/s1
2.1.3 InChI Key
YHTTWXCDIRTOQX-FQJIPJFPSA-N
2.1.4 Canonical SMILES
C1CC2C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCN=C(N)N)N)C(=O)O)CC(=O)O
2.1.5 Isomeric SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2C1)CCCCN)CC(=O)O)CCCN=C(N)N)N)C(=O)O)CC(=O)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Crgdkgpdc Peptide

2. Internalizing-rgd Peptide

3. Irgd Peptide

4. N-end Cysteine Peptide Tumor-homing Peptide

2.2.2 Depositor-Supplied Synonyms

1. 1392278-76-0

2. Unii-z8mxu5gh4q

3. Irgd Peptide

4. Irgd

5. Cend-1

6. Irgd-peptide

7. Z8mxu5gh4q

8. C(crgdkgpdc)c(crgdkgpdc)

9. Nsc838763

10. Nsc-838763

11. Internalized-arginylglycylaspartic Acid Cyclic Peptide

12. Q48988348

13. L-cysteine, L-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-, Cyclic (1->9)-disulfide

2.3 Create Date
2018-06-28
3 Chemical and Physical Properties
Molecular Weight 948.0 g/mol
Molecular Formula C35H57N13O14S2
XLogP3-11.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Exact Mass947.35893589 g/mol
Monoisotopic Mass947.35893589 g/mol
Topological Polar Surface Area503 Ų
Heavy Atom Count64
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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