(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S)-34-((1H-imidazol-5-yl)methyl)-67-((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)-25,58-bis(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-64-(2-carboxyethyl)-7,13,37,55-tetrakis(3-guanidinopropyl)-4,31,49,52-tetrakis(4-hydroxybenzyl)-16-((R)-1-hydroxyethyl)-43-(hydroxymethyl)-22,28,40,61-tetraisobutyl-19-isopropyl-46-methyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-docosaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-docosaazaheptacontan-70-oic acid

ID: ALA4291705

Chembl Id: CHEMBL4291705

PubChem CID: 145987618

Max Phase: Preclinical

Molecular Formula: C181H281N53O54

Molecular Weight: 4063.56

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)NC)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C181H281N53O54/c1-18-92(12)142(186)172(283)215-115(28-19-20-62-182)176(287)233-68-26-34-131(233)170(281)212-112(54-59-138(248)249)148(259)205-95(15)175(286)232-67-25-33-130(232)169(280)201-83-136(245)206-110(53-58-137(246)247)153(264)227-127(81-141(254)255)158(269)204-94(14)146(257)229-129(85-236)177(288)234-69-27-35-132(234)171(282)213-114(56-61-140(252)253)155(266)211-113(55-60-139(250)251)156(267)216-117(71-88(4)5)160(271)225-125(79-134(184)243)165(276)209-107(30-22-64-198-179(189)190)151(262)221-122(76-99-40-48-104(240)49-41-99)163(274)222-121(75-98-38-46-103(239)47-39-98)157(268)203-93(13)145(256)228-128(84-235)168(279)219-116(70-87(2)3)159(270)208-108(31-23-65-199-180(191)192)152(263)224-124(78-101-82-196-86-202-101)164(275)223-123(77-100-42-50-105(241)51-43-100)162(273)217-118(72-89(6)7)161(272)226-126(80-135(185)244)166(277)218-119(73-90(8)9)167(278)230-143(91(10)11)173(284)231-144(96(16)237)174(285)214-109(32-24-66-200-181(193)194)149(260)210-111(52-57-133(183)242)154(265)207-106(29-21-63-197-178(187)188)150(261)220-120(147(258)195-17)74-97-36-44-102(238)45-37-97/h36-51,82,86-96,106-132,142-144,235-241H,18-35,52-81,83-85,182,186H2,1-17H3,(H2,183,242)(H2,184,243)(H2,185,244)(H,195,258)(H,196,202)(H,201,280)(H,203,268)(H,204,269)(H,205,259)(H,206,245)(H,207,265)(H,208,270)(H,209,276)(H,210,260)(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,220,261)(H,221,262)(H,222,274)(H,223,275)(H,224,263)(H,225,271)(H,226,272)(H,227,264)(H,228,256)(H,229,257)(H,230,278)(H,231,284)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/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:  IGVGKUFVMXEMMU-GONAQTSYSA-N

Alternative Forms

1. Parent:

   

   ALA4291705

   ---

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: 4063.56

Molecular Weight (Monoisotopic): 4061.0871

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

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