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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

24 NDC API

24 NDC API

DEVELOPMENTS

6 Drugs in Development

6 Drugs in Development

Synopsis

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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

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 Formula	C₃₅H₅₇N₁₃O₁₄S₂
Molecular Weight	948.0 g/mol
XLogP3	-11.3
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	13
Exact Mass	947.35893589 g/mol
Monoisotopic Mass	947.35893589 g/mol
Topological Polar Surface Area	503 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1750
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1