(3S,6S,9S,12S,15S,18S)-1-((2S,5S,8S,11S,14S,17S,26S,29S,32S)-5-((1H-imidazol-5-yl)methyl)-14-(2-amino-2-oxoethyl)-26-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-32-(4-aminobutyl)-29-sec-butyl-2-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isobutyl-3,6,9,12,15,23,27,30,33,40-decaoxo-1,4,7,10,13,16,22,28,31,34-decaazacyclotetracontan-17-yl)-12-(3-amino-3-oxopropyl)-9,15-bis(3-guanidinopropyl)-18-(4-hydroxybenzyl)-6-((R)-1-hydroxyethyl)-3-isopropyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid

ID: ALA4294418

Chembl Id: CHEMBL4294418

PubChem CID: 145994220

Max Phase: Preclinical

Molecular Formula: C104H164N32O25

Molecular Weight: 2262.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C104H164N32O25/c1-8-57(6)84-99(158)127-67(19-11-13-41-105)87(146)117-43-14-9-10-24-82(144)122-68(21-16-44-118-102(109)110)88(147)131-76(51-62-53-115-54-121-62)96(155)130-75(49-60-27-33-64(139)34-28-60)95(154)129-74(47-55(2)3)94(153)132-77(52-80(108)142)97(156)125-69(20-12-15-42-116-81(143)40-38-73(93(152)135-84)123-86(145)66(106)48-59-25-31-63(138)32-26-59)92(151)134-83(56(4)5)98(157)136-85(58(7)137)100(159)128-71(23-18-46-120-104(113)114)89(148)126-72(37-39-79(107)141)91(150)124-70(22-17-45-119-103(111)112)90(149)133-78(101(160)161)50-61-29-35-65(140)36-30-61/h25-36,53-58,66-78,83-85,137-140H,8-24,37-52,105-106H2,1-7H3,(H2,107,141)(H2,108,142)(H,115,121)(H,116,143)(H,117,146)(H,122,144)(H,123,145)(H,124,150)(H,125,156)(H,126,148)(H,127,158)(H,128,159)(H,129,154)(H,130,155)(H,131,147)(H,132,153)(H,133,149)(H,134,151)(H,135,152)(H,136,157)(H,160,161)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t57-,58+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-,85-/m0/s1

Standard InChI Key:  QTDDOYSPIKOADE-BSUCQFSCSA-N

Alternative Forms

1. Parent:

   

   ALA4294418

   ---

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: 2262.66

Molecular Weight (Monoisotopic): 2261.2545

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References

1. Østergaard S, Kofoed J, Paulsson JF, Madsen KG, Jorgensen R, Wulff BS..  (2018)  Design of Y2 Receptor Selective and Proteolytically Stable PYY3-36 Analogues.,  61  (23): [PMID:30399314] [10.1021/acs.jmedchem.8b01046]

Source

Source(1):

• Scientific Literature