Also known as: M48hcf27ze, Cronexitide lanocianine [inn], Ls301-it, Ls-301, Cronexitide lanocianine [usan], Cypate-cyclo(cys-gly-arg-asp-ser-pro-cys)-lys-oh (ls301)

Molecular Formula

C₇₃H₉₂N₁₄O₁₅S₂

Molecular Weight

1469.7 g/mol

InChI Key

FFEZUEIKRUQWTE-MYFKLRRKSA-N

FDA UNII

M48HCF27ZE

Cronexitide Lanocianine is a hydrophobic near-infrared (NIR) fluorescent probe composed of a NIR fluorescent dye cypate linked to an unnatural D-cysteine-containing cyclic octapeptide (D-Cys-Gly-Arg--Asp-Ser-Pro-Cys)-Lys-OH, with potential cancer imaging activity. Upon administration of cronexitide lanocianine during tumor resection, the peptide component specifically targets and binds integrin receptors expressed on tumor cells, which are not expressed on normal, healthy cells. Upon receptor-mediated endocytosis and fluorescence imaging using infrared light that is visualized by the surgeon with special Cancer Vision Goggles (CVG), tumor cells can be detected, identified, and removed accordingly. This enhances the accuracy of cancer cell removal during surgery. The D-cysteine on the peptide prevents degradation by endogenous proteases.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-[7-[3-[3-[[(3S,6S,9S,15S,20R,23S)-20-[[(1S)-5-amino-1-carboxypentyl]carbamoyl]-6-(carboxymethyl)-9-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-15-yl]amino]-3-oxopropyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate

2.1.2 InChI

InChI=1S/C73H92N14O15S2/c1-72(2)56(25-8-6-5-7-9-26-57-73(3,4)63-46-21-13-11-19-44(46)28-30-54(63)86(57)37-32-60(91)92)85(53-29-27-43-18-10-12-20-45(43)62(53)72)36-31-58(89)80-51-41-103-104-42-52(67(98)81-48(70(101)102)22-14-15-33-74)84-68(99)55-24-17-35-87(55)69(100)50(40-88)83-66(97)49(38-61(93)94)82-65(96)47(23-16-34-77-71(75)76)79-59(90)39-78-64(51)95/h5-13,18-21,25-30,47-52,55,88H,14-17,22-24,31-42,74H2,1-4H3,(H13-,75,76,77,78,79,80,81,82,83,84,89,90,91,92,93,94,95,96,97,98,99,101,102)/t47-,48-,49-,50-,51+,52-,55-/m0/s1

2.1.3 InChI Key

FFEZUEIKRUQWTE-MYFKLRRKSA-N

2.2 Other Identifiers

2.2.1 UNII

M48HCF27ZE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. M48hcf27ze

2. Cronexitide Lanocianine [inn]

3. Ls301-it

4. Ls-301

5. Cronexitide Lanocianine [usan]

6. Cypate-cyclo(cys-gly-arg-asp-ser-pro-cys)-lys-oh (ls301)

7. 2041574-23-4

8. Cypate-d-cysteyl-l-glycyl-l-arginyl-l-aspartyl-l-seryl-l-prolyl-l-cysteyl-l-lysine Cyclic (2->8)-disulfide

2.4 Create Date

2023-04-17

3 Chemical and Physical Properties

Molecular Formula	C₇₃H₉₂N₁₄O₁₅S₂
Molecular Weight	1469.7 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	13
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	24
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	506
Heavy Atom Count	104
Formal Charge	0
Complexity	3300
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	4
Covalently Bonded Unit Count	1

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LS301-IT

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