2-((2S,5R,8S,11S)-8-((1-((3S,6S,12S,15S,18S)-18-(3-aminopropyl)-6-sec-butyl-1-(furan-2-yl)-12-(3-guanidinopropyl)-3,15-diisobutyl-1,4,7,10,13,16,19-heptaoxo-23,26,29,32,35,38,41,44-octaoxa-2,5,8,11,14,17,20-heptaazahexatetracontan-46-yl)-1H-1,2,3-triazol-4-yl)methyl)-5-benzyl-11-(3-guanidinopropyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid tris(2,2,2-trifluoroacetic acid)

ID: ALA4798456

Chembl Id: CHEMBL4798456

PubChem CID: 162675461

Max Phase: Preclinical

Molecular Formula: C86H137F9N22O28

Molecular Weight: 1756.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(C[C@H]2CN[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C80H134N22O22.3C2HF3O2/c1-7-54(6)69(99-76(113)62(44-53(4)5)98-77(114)65-20-14-26-124-65)78(115)91-50-66(103)93-60(19-13-23-88-80(84)85)72(109)96-61(43-52(2)3)74(111)95-59(17-11-21-81)71(108)86-24-27-116-29-31-118-33-35-120-37-39-122-41-42-123-40-38-121-36-34-119-32-30-117-28-25-102-51-57(100-101-102)46-56-48-89-58(18-12-22-87-79(82)83)70(107)90-49-67(104)94-64(47-68(105)106)75(112)97-63(73(110)92-56)45-55-15-9-8-10-16-55;3*3-2(4,5)1(6)7/h8-10,14-16,20,26,51-54,56,58-64,69,89H,7,11-13,17-19,21-25,27-50,81H2,1-6H3,(H,86,108)(H,90,107)(H,91,115)(H,92,110)(H,93,103)(H,94,104)(H,95,111)(H,96,109)(H,97,112)(H,98,114)(H,99,113)(H,105,106)(H4,82,83,87)(H4,84,85,88);3*(H,6,7)/t54-,56-,58-,59-,60-,61-,62-,63+,64-,69-;;;/m0.../s1

Standard InChI Key:  QMSXLTMSWGZJSI-YFSFSSGKSA-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: 1756.08

Molecular Weight (Monoisotopic): 1755.0043

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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