2-((2S,5R,8S,11S)-5-benzyl-8-((1-((3S,6S)-6-cyclohexyl-3-(cyclohexylmethyl)-1-(isoxazol-5-yl)-1,4,7-trioxo-11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77-tricosaoxa-2,5,8-triazanonaheptacontan-79-yl)-1H-1,2,3-triazol-4-yl)methyl)-11-(3-guanidinopropyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid 2,2,2-trifluoroacetic acid

ID: ALA4763124

Chembl Id: CHEMBL4763124

PubChem CID: 162659654

Max Phase: Preclinical

Molecular Formula: C97H164F3N15O35

Molecular Weight: 2043.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC(=O)c3ccno3)C3CCCCC3)nn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C95H163N15O33.C2HF3O2/c96-95(97)99-19-10-17-81-89(114)101-74-86(111)104-84(72-87(112)113)91(116)105-82(69-76-11-4-1-5-12-76)90(115)103-79(73-100-81)71-80-75-110(109-108-80)22-24-121-26-28-123-30-32-125-34-36-127-38-40-129-42-44-131-46-48-133-50-52-135-54-56-137-58-60-139-62-64-141-66-68-142-67-65-140-63-61-138-59-57-136-55-53-134-51-49-132-47-45-130-43-41-128-39-37-126-35-33-124-31-29-122-27-25-120-23-21-98-94(119)88(78-15-8-3-9-16-78)107-92(117)83(70-77-13-6-2-7-14-77)106-93(118)85-18-20-102-143-85;3-2(4,5)1(6)7/h1,4-5,11-12,18,20,75,77-79,81-84,88,100H,2-3,6-10,13-17,19,21-74H2,(H,98,119)(H,101,114)(H,103,115)(H,104,111)(H,105,116)(H,106,118)(H,107,117)(H,112,113)(H4,96,97,99);(H,6,7)/t79-,81-,82+,83-,84-,88-;/m0./s1

Standard InChI Key:  XRLWIGUUSSYUSI-ZDXCBNKRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2043.42

Molecular Weight (Monoisotopic): 2042.1538

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References

1. Majewski, Mark W., Gandhi, Disha M., Holyst, Trudy, Wang, Zhengli, Hernandez, Irene, Rosas, Ricardo, Zhu, Jieqing, Weiler, Hartmut, Dockendorff, Chris.  (2020)  Synthesis and initial pharmacology of dual-targeting ligands for putative complexes of integrin alphaVbeta3 and PAR2,  11  (8): [PMID:33479689] [10.1039/d0md00098a]

Source

Source(1):

• Scientific Literature