2,2'-((3S,6S,21S,27S,30S,36S,39S,44aS)-3-(2-carboxyethyl)-21,30-bis(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-27,36-diyl)diacetic acid

ID: ALA4097763

Chembl Id: CHEMBL4097763

PubChem CID: 137661340

Max Phase: Preclinical

Molecular Formula: C52H84N20O21

Molecular Weight: 1325.36

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)CNC(=O)CNC(=O)CNC(=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/C52H84N20O21/c1-24(2)15-31-50(93)72-14-6-9-32(72)48(91)69-28(10-11-39(80)81)45(88)71-42(25(3)73)49(92)64-20-35(76)60-18-33(74)59-19-34(75)61-21-36(77)65-26(7-4-12-57-51(53)54)43(86)62-22-37(78)66-29(16-40(82)83)46(89)68-27(8-5-13-58-52(55)56)44(87)63-23-38(79)67-30(17-41(84)85)47(90)70-31/h24-32,42,73H,4-23H2,1-3H3,(H,59,74)(H,60,76)(H,61,75)(H,62,86)(H,63,87)(H,64,92)(H,65,77)(H,66,78)(H,67,79)(H,68,89)(H,69,91)(H,70,90)(H,71,88)(H,80,81)(H,82,83)(H,84,85)(H4,53,54,57)(H4,55,56,58)/t25-,26+,27+,28+,29+,30+,31+,32+,42+/m1/s1

Standard InChI Key:  CPZCKVXGPOOWOC-NCZCZPGPSA-N

Alternative Forms

1. Parent:

   

   ALA4097763

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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: 1325.36

Molecular Weight (Monoisotopic): 1324.6120

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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