(2S,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)-21-((1H-indol-3-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)-2,30,48,51-tetrakis(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-27,39,60-triisobutyl-18-isopropyl-45-methyl-4,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaoxo-3,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontane-1,69-dioic acid

ID: ALA4283257

Chembl Id: CHEMBL4283257

PubChem CID: 145981829

Max Phase: Preclinical

Molecular Formula: C186H279N53O55

Molecular Weight: 4137.59

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](Cc1c[nH]c2ccccc12)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)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C186H279N53O55/c1-15-94(10)148(191)176(287)221-120(30-18-19-63-187)180(291)238-69-25-35-136(238)174(285)218-117(55-60-144(254)255)153(264)210-97(13)179(290)237-68-24-34-135(237)173(284)206-86-142(251)212-115(54-59-143(252)253)158(269)232-131(83-147(260)261)162(273)209-96(12)152(263)234-134(88-241)181(292)239-70-26-36-137(239)175(286)219-119(57-62-146(258)259)159(270)217-118(56-61-145(256)257)160(271)222-122(72-91(4)5)164(275)230-129(81-139(189)248)169(280)215-112(31-21-65-202-184(194)195)156(267)225-125(75-100-39-47-107(244)48-40-100)167(278)226-124(74-99-37-45-106(243)46-38-99)161(272)208-95(11)151(262)233-133(87-240)172(283)224-121(71-90(2)3)163(274)214-113(32-22-66-203-185(196)197)157(268)229-128(79-105-85-200-89-207-105)168(279)227-126(76-101-41-49-108(245)50-42-101)166(277)223-123(73-92(6)7)165(276)231-130(82-140(190)249)170(281)228-127(78-103-84-205-111-29-17-16-28-110(103)111)171(282)235-149(93(8)9)177(288)236-150(98(14)242)178(289)220-114(33-23-67-204-186(198)199)155(266)216-116(53-58-138(188)247)154(265)211-104(27-20-64-201-183(192)193)80-141(250)213-132(182(293)294)77-102-43-51-109(246)52-44-102/h16-17,28-29,37-52,84-85,89-98,104,112-137,148-150,205,240-246H,15,18-27,30-36,53-83,86-88,187,191H2,1-14H3,(H2,188,247)(H2,189,248)(H2,190,249)(H,200,207)(H,206,284)(H,208,272)(H,209,273)(H,210,264)(H,211,265)(H,212,251)(H,213,250)(H,214,274)(H,215,280)(H,216,266)(H,217,270)(H,218,285)(H,219,286)(H,220,289)(H,221,287)(H,222,271)(H,223,277)(H,224,283)(H,225,267)(H,226,278)(H,227,279)(H,228,281)(H,229,268)(H,230,275)(H,231,276)(H,232,269)(H,233,262)(H,234,263)(H,235,282)(H,236,288)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,293,294)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)(H4,198,199,204)/t94-,95-,96-,97-,98+,104-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,148-,149-,150-/m0/s1

Standard InChI Key:  VIZZVUMBQAYDQI-FQKFXXCYSA-N

Alternative Forms

1. Parent:

   

   ALA4283257

   ---

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: 4137.59

Molecular Weight (Monoisotopic): 4135.0664

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