(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-44-methyl-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: ALA4292105

Chembl Id: CHEMBL4292105

PubChem CID: 145986472

Max Phase: Preclinical

Molecular Formula: C180H278N52O55

Molecular Weight: 4050.51

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

Standard InChI:  InChI=1S/C180H278N52O55/c1-17-91(12)141(185)170(280)213-114(27-18-19-61-181)174(284)231-67-25-33-130(231)168(278)210-111(53-58-137(246)247)146(256)203-94(15)173(283)230-66-24-32-129(230)167(277)199-82-135(243)204-109(52-57-136(244)245)151(261)224-125(80-140(252)253)156(266)202-93(14)145(255)227-128(84-234)175(285)232-68-26-34-131(232)169(279)211-113(55-60-139(250)251)153(263)209-112(54-59-138(248)249)154(264)214-116(70-87(4)5)158(268)222-123(78-133(183)241)163(273)207-105(28-20-62-195-177(186)187)148(258)218-120(74-97-37-45-102(237)46-38-97)161(271)219-119(73-96-35-43-101(236)44-36-96)155(265)201-92(13)144(254)226-127(83-233)166(276)217-115(69-86(2)3)157(267)206-106(29-21-63-196-178(188)189)149(259)221-122(77-100-81-194-85-200-100)162(272)220-121(75-98-39-47-103(238)48-40-98)160(270)215-117(71-88(6)7)159(269)223-124(79-134(184)242)164(274)216-118(72-89(8)9)165(275)228-142(90(10)11)171(281)229-143(95(16)235)172(282)212-108(31-23-65-198-180(192)193)147(257)208-110(51-56-132(182)240)152(262)205-107(30-22-64-197-179(190)191)150(260)225-126(176(286)287)76-99-41-49-104(239)50-42-99/h35-50,81,85-95,105-131,141-143,233-239H,17-34,51-80,82-84,181,185H2,1-16H3,(H2,182,240)(H2,183,241)(H2,184,242)(H,194,200)(H,199,277)(H,201,265)(H,202,266)(H,203,256)(H,204,243)(H,205,262)(H,206,267)(H,207,273)(H,208,257)(H,209,263)(H,210,278)(H,211,279)(H,212,282)(H,213,280)(H,214,264)(H,215,270)(H,216,274)(H,217,276)(H,218,258)(H,219,271)(H,220,272)(H,221,259)(H,222,268)(H,223,269)(H,224,261)(H,225,260)(H,226,254)(H,227,255)(H,228,275)(H,229,281)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,186,187,195)(H4,188,189,196)(H4,190,191,197)(H4,192,193,198)/t91-,92-,93-,94-,95+,105-,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-,141-,142-,143-/m0/s1

Standard InChI Key:  AOHBOXXHKFELOK-DQNUUZSMSA-N

Alternative Forms

1. Parent:

   

   ALA4292105

   ---

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: 4050.51

Molecular Weight (Monoisotopic): 4048.0555

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#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