(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)-20-((1H-indol-3-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)-26,38,59-triisobutyl-17-isopropyl-6,44-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: ALA4290445

Chembl Id: CHEMBL4290445

PubChem CID: 145989327

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)[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/C186H279N53O55/c1-16-94(10)147(191)175(286)219-118(30-19-20-64-187)180(291)238-70-26-36-136(238)173(284)215-115(56-61-143(253)254)152(263)210-97(13)178(289)237-69-25-35-135(237)171(282)206-86-141(250)211-114(55-60-142(251)252)156(267)230-130(83-146(259)260)160(271)209-96(12)151(262)233-133(88-241)181(292)239-71-27-37-137(239)174(285)216-117(58-63-145(257)258)157(268)214-116(57-62-144(255)256)158(269)220-121(73-91(4)5)162(273)228-128(81-139(189)248)167(278)213-111(31-21-65-201-183(192)193)154(265)223-124(76-100-40-48-106(244)49-41-100)165(276)224-123(75-99-38-46-105(243)47-39-99)159(270)208-95(11)150(261)232-132(87-240)170(281)222-120(72-90(2)3)161(272)212-112(32-22-66-202-184(194)195)155(266)227-127(80-104-85-200-89-207-104)166(277)225-125(77-101-42-50-107(245)51-43-101)164(275)221-122(74-92(6)7)163(274)229-129(82-140(190)249)168(279)226-126(79-103-84-205-110-29-18-17-28-109(103)110)169(280)234-148(93(8)9)176(287)235-149(98(14)242)177(288)217-113(33-23-67-203-185(196)197)153(264)218-119(54-59-138(188)247)179(290)236(15)134(34-24-68-204-186(198)199)172(283)231-131(182(293)294)78-102-44-52-108(246)53-45-102/h17-18,28-29,38-53,84-85,89-98,111-137,147-149,205,240-246H,16,19-27,30-37,54-83,86-88,187,191H2,1-15H3,(H2,188,247)(H2,189,248)(H2,190,249)(H,200,207)(H,206,282)(H,208,270)(H,209,271)(H,210,263)(H,211,250)(H,212,272)(H,213,278)(H,214,268)(H,215,284)(H,216,285)(H,217,288)(H,218,264)(H,219,286)(H,220,269)(H,221,275)(H,222,281)(H,223,265)(H,224,276)(H,225,277)(H,226,279)(H,227,266)(H,228,273)(H,229,274)(H,230,267)(H,231,283)(H,232,261)(H,233,262)(H,234,280)(H,235,287)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,293,294)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)(H4,198,199,204)/t94-,95-,96-,97-,98+,111-,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-,147-,148-,149-/m0/s1

Standard InChI Key:  QJELEHZZMWAPEB-HZKNJPMESA-N

Alternative Forms

1. Parent:

   

   ALA4290445

   ---

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