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-23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89-tricosaoxa-2,5,8,11,14,17,20-heptaazahennonacontan-91-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: ALA4786553

Chembl Id: CHEMBL4786553

PubChem CID: 162668019

Max Phase: Preclinical

Molecular Formula: C116H197F9N22O43

Molecular Weight: 2416.88

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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(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/C110H194N22O37.3C2HF3O2/c1-7-84(6)99(129-106(143)92(74-83(4)5)128-107(144)95-20-14-26-169-95)108(145)121-80-96(133)123-90(19-13-23-118-110(114)115)102(139)126-91(73-82(2)3)104(141)125-89(17-11-21-111)101(138)116-24-27-146-29-31-148-33-35-150-37-39-152-41-43-154-45-47-156-49-51-158-53-55-160-57-59-162-61-63-164-65-67-166-69-71-168-72-70-167-68-66-165-64-62-163-60-58-161-56-54-159-52-50-157-48-46-155-44-42-153-40-38-151-36-34-149-32-30-147-28-25-132-81-87(130-131-132)76-86-78-119-88(18-12-22-117-109(112)113)100(137)120-79-97(134)124-94(77-98(135)136)105(142)127-93(103(140)122-86)75-85-15-9-8-10-16-85;3*3-2(4,5)1(6)7/h8-10,14-16,20,26,81-84,86,88-94,99,119H,7,11-13,17-19,21-25,27-80,111H2,1-6H3,(H,116,138)(H,120,137)(H,121,145)(H,122,140)(H,123,133)(H,124,134)(H,125,141)(H,126,139)(H,127,142)(H,128,144)(H,129,143)(H,135,136)(H4,112,113,117)(H4,114,115,118);3*(H,6,7)/t84-,86-,88-,89-,90-,91-,92-,93+,94-,99-;;;/m0.../s1

Standard InChI Key:  CPWKKXCASCQESF-ZPEHWQGGSA-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: 2416.88

Molecular Weight (Monoisotopic): 2415.3975

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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