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-decaoxa-2,5,8-triazatetracontan-40-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: ALA4791973

Chembl Id: CHEMBL4791973

PubChem CID: 162670570

Max Phase: Preclinical

Molecular Formula: C71H112F3N15O22

Molecular Weight: 1470.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC[C@H](Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C69H111N15O20.C2HF3O2/c70-69(71)73-19-10-17-55-63(88)75-48-60(85)78-58(46-61(86)87)65(90)79-56(43-50-11-4-1-5-12-50)64(89)77-53(47-74-55)45-54-49-84(83-82-54)22-24-95-26-28-97-30-32-99-34-36-101-38-40-103-42-41-102-39-37-100-35-33-98-31-29-96-27-25-94-23-21-72-68(93)62(52-15-8-3-9-16-52)81-66(91)57(44-51-13-6-2-7-14-51)80-67(92)59-18-20-76-104-59;3-2(4,5)1(6)7/h1,4-5,11-12,18,20,49,51-53,55-58,62,74H,2-3,6-10,13-17,19,21-48H2,(H,72,93)(H,75,88)(H,77,89)(H,78,85)(H,79,90)(H,80,92)(H,81,91)(H,86,87)(H4,70,71,73);(H,6,7)/t53-,55-,56+,57-,58-,62-;/m0./s1

Standard InChI Key:  XYRPEFQPZGZOTL-KLGORFNCSA-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: 1470.73

Molecular Weight (Monoisotopic): 1469.8130

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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