(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-66-((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)-24,57-bis(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-6,12,36,54-tetrakis(3-guanidinopropyl)-3,30,48,51-tetrakis(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-21,27,39,60-tetraisobutyl-18-isopropyl-45-methyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontane-1,69-dioic acid

ID: ALA4279133

Chembl Id: CHEMBL4279133

PubChem CID: 145979616

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@H](CC(=O)O)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C181H280N52O55/c1-17-92(12)143(186)172(283)215-116(27-18-19-61-182)176(287)232-67-25-33-131(232)170(281)212-113(53-58-138(247)248)148(259)204-95(15)175(286)231-66-24-32-130(231)169(280)200-83-136(244)206-111(52-57-137(245)246)153(264)226-127(81-142(255)256)158(269)203-94(14)147(258)228-129(85-235)177(288)233-68-26-34-132(233)171(282)213-115(55-60-140(251)252)155(266)211-114(54-59-139(249)250)156(267)216-118(70-88(4)5)160(271)224-125(79-134(184)242)165(276)209-108(29-21-63-197-179(189)190)151(262)220-122(75-99-39-47-105(239)48-40-99)163(274)221-121(74-98-37-45-104(238)46-38-98)157(268)202-93(13)146(257)227-128(84-234)168(279)219-117(69-87(2)3)159(270)208-109(30-22-64-198-180(191)192)152(263)223-124(77-102-82-195-86-201-102)164(275)222-123(76-100-41-49-106(240)50-42-100)162(273)217-119(71-89(6)7)161(272)225-126(80-135(185)243)166(277)218-120(72-90(8)9)167(278)229-144(91(10)11)173(284)230-145(96(16)236)174(285)214-110(31-23-65-199-181(193)194)150(261)210-112(51-56-133(183)241)154(265)207-107(28-20-62-196-178(187)188)149(260)205-101(78-141(253)254)73-97-35-43-103(237)44-36-97/h35-50,82,86-96,101,107-132,143-145,234-240H,17-34,51-81,83-85,182,186H2,1-16H3,(H2,183,241)(H2,184,242)(H2,185,243)(H,195,201)(H,200,280)(H,202,268)(H,203,269)(H,204,259)(H,205,260)(H,206,244)(H,207,265)(H,208,270)(H,209,276)(H,210,261)(H,211,266)(H,212,281)(H,213,282)(H,214,285)(H,215,283)(H,216,267)(H,217,273)(H,218,277)(H,219,279)(H,220,262)(H,221,274)(H,222,275)(H,223,263)(H,224,271)(H,225,272)(H,226,264)(H,227,257)(H,228,258)(H,229,278)(H,230,284)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t92-,93-,94-,95-,96+,101-,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-,143-,144-,145-/m0/s1

Standard InChI Key:  UHHXODGSMXQSKS-QVJUSLJMSA-N

Alternative Forms

1. Parent:

   

   ALA4279133

   ---

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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Molecular Species: ┄

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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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