(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S)-18-((1H-imidazol-5-yl)methyl)-51-((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)-16-hydroxy-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecanecarbonyl)pyrrolidine-2-carboxamido)-9,42-bis(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,16R)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-16-hydroxy-1-imino-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-15-ylcarbamoyl)-48-(2-carboxyethyl)-21,39-bis(3-guanidinopropyl)-15,33,36-tris(4-hydroxybenzyl)-27-(hydroxymethyl)-12,24,45-triisobutyl-2,6,30-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaazatripentacontane-53-carboxylic acid

ID: ALA3099724

Max Phase: Preclinical

Molecular Formula: C177H273N53O54

Molecular Weight: 4007.45

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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](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(N)=O)[C@@H](C)O)C(C)C

Standard InChI: InChI=1S/C177H273N53O54/c1-16-88(10)138(182)168(279)212-112(26-17-18-60-178)172(283)229-66-24-32-127(229)166(277)209-109(52-57-134(244)245)145(256)202-92(14)171(282)228-65-23-31-126(228)165(276)197-80-132(241)203-107(51-56-133(242)243)150(261)223-123(78-137(250)251)156(267)200-90(12)143(254)225-125(82-232)173(284)230-67-25-33-128(230)167(278)210-111(54-59-136(248)249)152(263)208-110(53-58-135(246)247)153(264)214-115(69-85(4)5)158(269)222-122(77-131(181)240)163(274)206-104(28-20-62-194-175(186)187)148(259)217-118(73-96-38-46-101(236)47-39-96)161(272)218-117(72-95-36-44-100(235)45-37-95)154(265)199-89(11)142(253)224-124(81-231)164(275)216-114(68-84(2)3)157(268)205-105(29-21-63-195-176(188)189)149(260)220-120(75-98-79-192-83-198-98)162(273)219-119(74-97-40-48-102(237)49-41-97)160(271)215-116(70-86(6)7)159(270)221-121(76-130(180)239)155(266)201-91(13)144(255)226-139(87(8)9)169(280)227-140(93(15)233)170(281)211-106(30-22-64-196-177(190)191)146(257)207-108(50-55-129(179)238)151(262)204-103(27-19-61-193-174(184)185)147(258)213-113(141(183)252)71-94-34-42-99(234)43-35-94/h34-49,79,83-93,103-128,138-140,231-237H,16-33,50-78,80-82,178,182H2,1-15H3,(H2,179,238)(H2,180,239)(H2,181,240)(H2,183,252)(H,192,198)(H,197,276)(H,199,265)(H,200,267)(H,201,266)(H,202,256)(H,203,241)(H,204,262)(H,205,268)(H,206,274)(H,207,257)(H,208,263)(H,209,277)(H,210,278)(H,211,281)(H,212,279)(H,213,258)(H,214,264)(H,215,271)(H,216,275)(H,217,259)(H,218,272)(H,219,273)(H,220,260)(H,221,270)(H,222,269)(H,223,261)(H,224,253)(H,225,254)(H,226,255)(H,227,280)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t88-,89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139-,140-/m0/s1

Standard InChI Key: YPWSGCQYXRRYDF-NGUHXVKZSA-N

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228227  1  6
228230  1  0
230229  2  0
228231  1  0
233232  1  1
233235  1  0
235234  2  0
233236  1  0
236237  1  6
236238  1  0
239240  1  0
240241  1  0
240242  2  0
244243  1  6
244246  1  0
246245  2  0
244247  1  0
247248  1  0
248249  1  0
249239  1  0
251250  1  1
251253  1  0
253252  2  0
251254  1  0
254255  1  0
255256  1  0
256257  2  0
256258  1  0
259260  1  0
260261  1  0
260262  2  0
264263  1  6
264266  1  0
266265  2  0
264267  1  0
267268  1  0
268269  1  0
269259  1  0
271270  1  1
271273  1  0
273272  2  0
271274  1  0
274276  1  0
275276  2  0
276277  1  0
277278  2  0
278279  1  0
279280  2  0
280275  1  0
279281  1  0
231283  1  0
231284  1  0
M  END

Associated Targets(Human)

NPY5R Tchem Neuropeptide Y receptor type 5 (1834 Activities)

Discover Target: NPY5R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NPY4R Tchem Neuropeptide Y receptor type 4 (1071 Activities)

Discover Target: NPY4R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)

Discover Target: NPY2R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)

Discover Target: NPY1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4007.45	Molecular Weight (Monoisotopic): 4005.0245	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. Albertsen L, Andersen JJ, Paulsson JF, Thomsen JK, Norrild JC, Strømgaard K.. (2013) Design and Synthesis of Peptide YY Analogues with C-terminal Backbone Amide-to-Ester Modifications., 4 (12): [PMID:24900634] [10.1021/ml400335g]
2. Albertsen L, Andersen JJ, Paulsson JF, Thomsen JK, Norrild JC, Strømgaard K.. (2013) Design and Synthesis of Peptide YY Analogues with C-terminal Backbone Amide-to-Ester Modifications., 4 (12): [PMID:24900634] [10.1021/ml400335g]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source