(S)-5-((S)-1-((S)-1-((3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-15-((1H-imidazol-5-yl)methyl)-6-(2-amino-2-oxoethyl)-3-((6S,9S,12S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-15-((R)-1-hydroxyethyl)-1-imino-19-methyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazaicosan-18-ylcarbamoyl)-18-(3-guanidinopropyl)-12,30,33-tris(4-hydroxybenzyl)-24-(hydroxymethyl)-9,21-diisobutyl-27-methyl-5,8,11,14,17,20,23,26,29,32,35,40,50-tridecaoxo-1,38-dithia-4,7,10,13,16,19,22,25,28,31,34,41,49-tridecaazacyclohenpentacontan-36-ylamino)-4-amino-1,4-dioxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-4-((S)-2-((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)-4-carboxybutanamido)-5-oxopentanoic acid

ID: ALA4783505

PubChem CID: 162665854

Max Phase: Preclinical

Molecular Formula: C185H284N52O56S2

Molecular Weight: 4196.75

Molecule Type: Unknown

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]1CSCC(=O)NCCCCCCCNC(=O)CSC[C@@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI: InChI=1S/C185H284N52O56S2/c1-15-95(10)147(190)177(288)217-117(29-19-20-62-186)181(292)236-69-27-34-134(236)175(286)214-114(54-59-143(253)254)153(264)208-98(13)180(291)235-68-26-33-133(235)174(285)204-83-139(248)209-112(53-58-142(251)252)157(268)228-128(81-146(259)260)162(273)207-97(12)152(263)230-130(85-239)182(293)237-70-28-35-135(237)176(287)215-116(56-61-145(257)258)159(270)213-115(55-60-144(255)256)160(271)219-120(72-92(4)5)164(275)226-126(79-137(188)246)169(280)231-131-86-294-88-140(249)199-63-21-17-16-18-22-64-200-141(250)89-295-87-132(173(284)233-148(94(8)9)178(289)234-149(99(14)240)179(290)216-111(32-25-67-203-185(196)197)154(265)212-113(52-57-136(187)245)158(269)210-109(30-23-65-201-183(192)193)155(266)218-118(150(191)261)74-100-36-44-105(241)45-37-100)232-170(281)127(80-138(189)247)227-165(276)121(73-93(6)7)220-166(277)123(76-102-40-48-107(243)49-41-102)223-168(279)125(78-104-82-198-90-205-104)225-156(267)110(31-24-66-202-184(194)195)211-163(274)119(71-91(2)3)221-171(282)129(84-238)229-151(262)96(11)206-161(272)122(75-101-38-46-106(242)47-39-101)222-167(278)124(224-172(131)283)77-103-42-50-108(244)51-43-103/h36-51,82,90-99,109-135,147-149,238-244H,15-35,52-81,83-89,186,190H2,1-14H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,191,261)(H,198,205)(H,199,249)(H,200,250)(H,204,285)(H,206,272)(H,207,273)(H,208,264)(H,209,248)(H,210,269)(H,211,274)(H,212,265)(H,213,270)(H,214,286)(H,215,287)(H,216,290)(H,217,288)(H,218,266)(H,219,271)(H,220,277)(H,221,282)(H,222,278)(H,223,279)(H,224,283)(H,225,267)(H,226,275)(H,227,276)(H,228,268)(H,229,262)(H,230,263)(H,231,280)(H,232,281)(H,233,284)(H,234,289)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t95-,96-,97-,98-,99+,109-,110-,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-,147-,148-,149-/m0/s1

Standard InChI Key: TZXCTFYSQUFPOQ-JPKIITESSA-N

Molfile:

 
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183184  1  0
184185  2  0
185186  1  0
186187  2  0
187183  1  0
189188  1  6
189191  1  0
191190  2  0
189192  1  0
192194  1  0
193194  2  0
194195  1  0
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196197  1  0
197198  2  0
198193  1  0
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201200  1  1
201203  1  0
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201204  1  0
204205  1  0
205206  1  0
205207  1  0
209208  1  6
209211  1  0
211210  2  0
209212  1  0
212213  1  0
213214  2  0
213215  1  0
217216  1  1
217219  1  0
219218  2  0
217220  1  0
220221  1  0
223222  1  6
223225  1  0
225224  2  0
223226  1  0
226227  1  0
226228  1  0
230229  1  1
230232  1  0
232231  2  0
230233  1  0
233234  1  6
233235  1  0
236237  1  0
237238  1  0
237239  2  0
241240  1  6
241243  1  0
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241244  1  0
244245  1  0
245246  1  0
246236  1  0
248247  1  1
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251252  1  0
252253  1  0
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253255  1  0
256257  1  0
257258  1  0
257259  2  0
261260  1  6
261263  1  0
263262  2  0
261264  1  0
264265  1  0
265266  1  0
266256  1  0
268267  1  1
268270  1  0
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268271  1  0
271273  1  0
272273  2  0
273274  1  0
274275  2  0
275276  1  0
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277272  1  0
276278  1  0
123295  1  0
221280  1  0
280281  1  0
281282  1  0
281283  2  0
282284  1  0
284285  1  0
285286  1  0
286287  1  0
287288  1  0
288289  1  0
289290  1  0
290291  1  0
291292  1  0
292293  1  0
292294  2  0
293295  1  0
M  END

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

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: 4196.75	Molecular Weight (Monoisotopic): 4194.0415	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. Lear S,Pflimlin E,Zhou Z,Huang D,Weng S,Nguyen-Tran V,Joseph SB,Roller S,Peterson S,Li J,Tremblay M,Schultz PG,Shen W. (2020) Engineering of a Potent, Long-Acting NPY2R Agonist for Combination with a GLP-1R Agonist as a Multi-Hormonal Treatment for Obesity., 63 (17.0): [PMID:32844654] [10.1021/acs.jmedchem.0c00740]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source