[18F]-2-[(2S,5R,8S,11S)-8-[4-[[4-[(5-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)methyl]phenyl]carbamothioylamino]butyl]-11-(3-guanidinopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

ID: ALA2153500

Chembl Id: CHEMBL2153500

PubChem CID: 71462035

Max Phase: Preclinical

Molecular Formula: C45H63AlFN13O12S

Molecular Weight: 1056.12

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=S)Nc2ccc(CN3CCN4CCN(CC3)CC(=O)O[Al]([18F])OC(=O)C4)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C45H65N13O12S.Al.FH/c46-44(47)48-15-3-5-32-40(67)50-24-36(60)52-35(23-37(61)62)43(70)55-34(22-28-8-12-31(59)13-9-28)42(69)54-33(41(68)53-32)4-1-2-14-49-45(71)51-30-10-6-29(7-11-30)25-56-16-18-57(26-38(63)64)20-21-58(19-17-56)27-39(65)66;;/h6-13,32-35,59H,1-5,14-27H2,(H,50,67)(H,52,60)(H,53,68)(H,54,69)(H,55,70)(H,61,62)(H,63,64)(H,65,66)(H4,46,47,48)(H2,49,51,71);;1H/q;+3;/p-3/t32-,33-,34+,35-;;/m0../s1/i;;1-1

Standard InChI Key:  RTFGRBATOBEMID-IMKWQKIPSA-K

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1056.12

Molecular Weight (Monoisotopic): 1055.4239

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References

1. Shetty D, Jeong JM, Kim YJ, Lee JY, Hoigebazar L, Lee YS, Lee DS, Chung JK..  (2012)  Development of a bifunctional chelating agent containing isothiocyanate residue for one step F-18 labeling of peptides and application for RGD labeling.,  20  (19): [PMID:22917858] [10.1016/j.bmc.2012.07.050]

Source

Source(1):

• Scientific Literature