(S)-3-(4-((1-((3S,6S)-6-cyclohexyl-3-(cyclohexylmethyl)-1-(isoxazol-5-yl)-1,4,7-trioxo-11,14,17,20,23,26-hexaoxa-2,5,8-triazaoctacosan-28-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzamido)-4-(4-(3-(4-methoxypyridin-2-ylamino)propoxy)phenyl)butanoic acid

ID: ALA4764373

Chembl Id: CHEMBL4764373

PubChem CID: 162661352

Max Phase: Preclinical

Molecular Formula: C64H90N10O16

Molecular Weight: 1255.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC5CCCCC5)NC(=O)c5ccno5)C5CCCCC5)nn4)cc3)cc2)c1

Standard InChI:  InChI=1S/C64H90N10O16/c1-81-55-21-24-66-58(44-55)65-23-8-28-88-53-17-13-48(14-18-53)41-51(43-59(75)76)69-61(77)50-15-19-54(20-16-50)89-46-52-45-74(73-72-52)27-30-83-32-34-85-36-38-87-40-39-86-37-35-84-33-31-82-29-26-67-64(80)60(49-11-6-3-7-12-49)71-62(78)56(42-47-9-4-2-5-10-47)70-63(79)57-22-25-68-90-57/h13-22,24-25,44-45,47,49,51,56,60H,2-12,23,26-43,46H2,1H3,(H,65,66)(H,67,80)(H,69,77)(H,70,79)(H,71,78)(H,75,76)/t51-,56-,60-/m0/s1

Standard InChI Key:  LTPBYYPADDICAK-KHNNPNHYSA-N

Alternative Forms

1. Parent:

   

   ALA4764373

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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: 1255.48

Molecular Weight (Monoisotopic): 1254.6536

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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