(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S)-32-((1H-imidazol-5-yl)methyl)-65-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-23,56-bis(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-62-(2-carboxyethyl)-5,11,35,53-tetrakis(3-guanidinopropyl)-2,29,47,50-tetrakis(4-hydroxybenzyl)-14-((R)-1-hydroxyethyl)-41-(hydroxymethyl)-20,26,38,59-tetraisobutyl-17-isopropyl-3,44-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63-henicosaazaoctahexacontane-1,68-dioic acid

ID: ALA4288294

Chembl Id: CHEMBL4288294

PubChem CID: 145991876

Max Phase: Preclinical

Molecular Formula: C181H280N52O55

Molecular Weight: 4064.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C181H280N52O55/c1-18-92(12)142(186)170(280)214-115(28-19-20-62-182)175(285)232-68-26-34-130(232)168(278)210-111(54-59-138(247)248)147(257)204-95(15)173(283)231-67-25-33-129(231)167(277)200-83-136(244)205-109(53-58-137(245)246)151(261)225-126(81-141(253)254)156(266)203-94(14)146(256)227-128(85-235)176(286)233-69-27-35-131(233)169(279)211-113(56-61-140(251)252)152(262)209-112(55-60-139(249)250)154(264)215-117(71-88(4)5)158(268)223-124(79-134(184)242)163(273)207-106(29-21-63-196-178(187)188)149(259)219-121(75-98-38-46-103(238)47-39-98)161(271)220-120(74-97-36-44-102(237)45-37-97)155(265)202-93(13)145(255)226-127(84-234)166(276)218-116(70-87(2)3)157(267)206-107(30-22-64-197-179(189)190)150(260)222-123(78-101-82-195-86-201-101)162(272)221-122(76-99-40-48-104(239)49-41-99)160(270)216-118(72-89(6)7)159(269)224-125(80-135(185)243)164(274)217-119(73-90(8)9)165(275)228-143(91(10)11)171(281)229-144(96(16)236)172(282)212-108(31-23-65-198-180(191)192)148(258)208-110(52-57-133(183)241)153(263)213-114(32-24-66-199-181(193)194)174(284)230(17)132(177(287)288)77-100-42-50-105(240)51-43-100/h36-51,82,86-96,106-132,142-144,234-240H,18-35,52-81,83-85,182,186H2,1-17H3,(H2,183,241)(H2,184,242)(H2,185,243)(H,195,201)(H,200,277)(H,202,265)(H,203,266)(H,204,257)(H,205,244)(H,206,267)(H,207,273)(H,208,258)(H,209,262)(H,210,278)(H,211,279)(H,212,282)(H,213,263)(H,214,280)(H,215,264)(H,216,270)(H,217,274)(H,218,276)(H,219,259)(H,220,271)(H,221,272)(H,222,260)(H,223,268)(H,224,269)(H,225,261)(H,226,255)(H,227,256)(H,228,275)(H,229,281)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,287,288)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t92-,93-,94-,95-,96+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,142-,143-,144-/m0/s1

Standard InChI Key:  DIGJQFAKFJVPSH-GONAQTSYSA-N

Alternative Forms

1. Parent:

   

   ALA4288294

   ---

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: 4064.54

Molecular Weight (Monoisotopic): 4062.0712

AlogP: ┄

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HBA: ┄

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#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

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