2,2',2''-((3S,6S,12S,18S,21S,27S,30S,36S,39S,44aS)-3-(2-carboxyethyl)-12,21,30-tris(3-guanidinopropyl)-6-((R)-1-hydroxyethyl)-39-isobutyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaoxotetratetracontahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28,31,34,37,40]tetradecaazacyclodotetracontine-18,27,36-triyl)triacetic acid

ID: ALA4068971

Chembl Id: CHEMBL4068971

PubChem CID: 137632555

Max Phase: Preclinical

Molecular Formula: C58H95N23O23

Molecular Weight: 1482.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C58H95N23O23/c1-26(2)18-35-55(104)81-17-7-11-36(81)53(102)78-31(12-13-41(87)88)49(98)80-45(27(3)82)54(103)71-25-37(83)72-28(8-4-14-65-56(59)60)46(95)68-22-38(84)73-32(19-42(89)90)50(99)76-29(9-5-15-66-57(61)62)47(96)69-23-39(85)74-33(20-43(91)92)51(100)77-30(10-6-16-67-58(63)64)48(97)70-24-40(86)75-34(21-44(93)94)52(101)79-35/h26-36,45,82H,4-25H2,1-3H3,(H,68,95)(H,69,96)(H,70,97)(H,71,103)(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,76,99)(H,77,100)(H,78,102)(H,79,101)(H,80,98)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,45+/m1/s1

Standard InChI Key:  FJIFKZZFHVQDLX-JGBICBFTSA-N

Alternative Forms

1. Parent:

   

   ALA4068971

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1482.54

Molecular Weight (Monoisotopic): 1481.6971

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References

1. Wu Z, Cheng X, Hong H, Zhao X, Zhou Z..  (2017)  New potent and selective αvβ3 integrin ligands: Macrocyclic peptides containing RGD motif synthesized by sortase A-mediated ligation.,  27  (9): [PMID:28351594] [10.1016/j.bmcl.2017.03.035]

Source

Source(1):

• Scientific Literature