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-octaoxa-2,5,8-triazatetratriacontan-34-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: ALA4776148

Chembl Id: CHEMBL4776148

PubChem CID: 162643416

Max Phase: Preclinical

Molecular Formula: C67H104F3N15O20

Molecular Weight: 1382.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C65H103N15O18.C2HF3O2/c66-65(67)69-19-10-17-51-59(84)71-44-56(81)74-54(42-57(82)83)61(86)75-52(39-46-11-4-1-5-12-46)60(85)73-49(43-70-51)41-50-45-80(79-78-50)22-24-91-26-28-93-30-32-95-34-36-97-38-37-96-35-33-94-31-29-92-27-25-90-23-21-68-64(89)58(48-15-8-3-9-16-48)77-62(87)53(40-47-13-6-2-7-14-47)76-63(88)55-18-20-72-98-55;3-2(4,5)1(6)7/h1,4-5,11-12,18,20,45,47-49,51-54,58,70H,2-3,6-10,13-17,19,21-44H2,(H,68,89)(H,71,84)(H,73,85)(H,74,81)(H,75,86)(H,76,88)(H,77,87)(H,82,83)(H4,66,67,69);(H,6,7)/t49-,51-,52+,53-,54-,58-;/m0./s1

Standard InChI Key:  KLVWKPWBMZWWLZ-IOGSMCNXSA-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: 1382.63

Molecular Weight (Monoisotopic): 1381.7606

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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