N-((23S,26S,29S,35S,38S)-23-(3-aminopropyl)-35-sec-butyl-29-(3-guanidinopropyl)-26-isobutyl-1-(4-(methoxymethyl)-1H-1,2,3-triazol-1-yl)-40-methyl-22,25,28,31,34,37-hexaoxo-3,6,9,12,15,18-hexaoxa-21,24,27,30,33,36-hexaazahentetracontan-38-yl)furan-2-carboxamide bis(2,2,2-trifluoroacetate)

ID: ALA4782345

Chembl Id: CHEMBL4782345

PubChem CID: 162664661

Max Phase: Preclinical

Molecular Formula: C58H98F6N14O19

Molecular Weight: 1181.44

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)NCCOCCOCCOCCOCCOCCOCCn1cc(COC)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C54H96N14O15.2C2HF3O2/c1-8-39(6)47(65-51(73)44(33-38(4)5)64-52(74)45-14-11-19-83-45)53(75)60-34-46(69)61-42(13-10-16-59-54(56)57)49(71)63-43(32-37(2)3)50(72)62-41(12-9-15-55)48(70)58-17-20-77-22-24-79-26-28-81-30-31-82-29-27-80-25-23-78-21-18-68-35-40(36-76-7)66-67-68;2*3-2(4,5)1(6)7/h11,14,19,35,37-39,41-44,47H,8-10,12-13,15-18,20-34,36,55H2,1-7H3,(H,58,70)(H,60,75)(H,61,69)(H,62,72)(H,63,71)(H,64,74)(H,65,73)(H4,56,57,59);2*(H,6,7)/t39-,41-,42-,43-,44-,47-;;/m0../s1

Standard InChI Key:  JOVMLDLJSRSKDP-GZPNYNOCSA-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: 1181.44

Molecular Weight (Monoisotopic): 1180.7180

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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