(4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[2-[[2-[(2S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoic acid

ID: ALA4751466

PubChem CID: 162651924

Max Phase: Preclinical

Molecular Formula: C233H356N68O68

Molecular Weight: 5197.82

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](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)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(N)=O)[C@@H](C)O)C(C)C

Standard InChI: InChI=1S/C233H356N68O68/c1-22-119(16)185(298-217(357)159(90-125-40-25-23-26-41-125)284-205(345)150(70-76-181(325)326)271-196(336)143(50-37-81-254-232(246)247)274-224(364)183(117(12)13)296-191(331)121(18)262-195(335)147(67-73-178(319)320)270-203(343)148(68-74-179(321)322)272-204(344)149(69-75-180(323)324)273-207(347)153(85-113(4)5)278-210(350)157(92-128-55-61-134(310)62-56-128)283-199(339)140(47-32-34-78-235)266-220(360)167(107-303)292-209(349)155(87-115(8)9)281-215(355)165(99-182(327)328)289-222(362)169(109-305)294-229(369)187(123(20)307)299-218(358)160(91-126-42-27-24-28-43-126)290-227(367)186(122(19)306)295-176(317)104-259-193(333)145(65-71-171(237)312)268-219(359)166(106-302)291-192(332)137(236)95-131-101-250-110-260-131)226(366)263-120(17)190(330)277-161(94-130-100-256-138-45-30-29-44-136(130)138)212(352)280-152(84-112(2)3)206(346)265-139(46-31-33-77-234)200(340)287-163(97-173(239)314)194(334)258-103-175(316)257-105-177(318)301-83-39-52-170(301)223(363)293-168(108-304)221(361)267-142(49-36-80-253-231(244)245)201(341)286-162(96-132-102-251-111-261-132)213(353)285-158(93-129-57-63-135(311)64-58-129)211(351)279-154(86-114(6)7)208(348)288-164(98-174(240)315)214(354)282-156(88-116(10)11)216(356)297-184(118(14)15)225(365)300-188(124(21)308)228(368)275-144(51-38-82-255-233(248)249)197(337)269-146(66-72-172(238)313)202(342)264-141(48-35-79-252-230(242)243)198(338)276-151(189(241)329)89-127-53-59-133(309)60-54-127/h23-30,40-45,53-64,100-102,110-124,137,139-170,183-188,256,302-311H,22,31-39,46-52,65-99,103-109,234-236H2,1-21H3,(H2,237,312)(H2,238,313)(H2,239,314)(H2,240,315)(H2,241,329)(H,250,260)(H,251,261)(H,257,316)(H,258,334)(H,259,333)(H,262,335)(H,263,366)(H,264,342)(H,265,346)(H,266,360)(H,267,361)(H,268,359)(H,269,337)(H,270,343)(H,271,336)(H,272,344)(H,273,347)(H,274,364)(H,275,368)(H,276,338)(H,277,330)(H,278,350)(H,279,351)(H,280,352)(H,281,355)(H,282,354)(H,283,339)(H,284,345)(H,285,353)(H,286,341)(H,287,340)(H,288,348)(H,289,362)(H,290,367)(H,291,332)(H,292,349)(H,293,363)(H,294,369)(H,295,317)(H,296,331)(H,297,356)(H,298,357)(H,299,358)(H,300,365)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,327,328)(H4,242,243,252)(H4,244,245,253)(H4,246,247,254)(H4,248,249,255)/t119-,120-,121-,122+,123+,124+,137-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166+,167-,168-,169-,170-,183-,184-,185-,186-,187-,188-/m0/s1

Standard InChI Key: MREMAWQXBDPMKX-HVTMSEKVSA-N

Molfile:

 
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M  END

Associated Targets(Human)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

Associated Targets(non-human)

Gcgr Glucagon receptor (262 Activities)

Discover Target: Gcgr

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

Glp1r Glucagon-like peptide 1 receptor (331 Activities)

Discover Target: Glp1r

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Suncus murinus (46 Activities)

Explore this target

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: 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: 5197.82	Molecular Weight (Monoisotopic): 5194.6489	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. Milliken BT,Elfers C,Chepurny OG,Chichura KS,Sweet IR,Borner T,Hayes MR,De Jonghe BC,Holz GG,Roth CL,Doyle RP. (2021) Design and Evaluation of Peptide Dual-Agonists of GLP-1 and NPY2 Receptors for Glucoregulation and Weight Loss with Mitigated Nausea and Emesis., 64 (2.0): [PMID:33449689] [10.1021/acs.jmedchem.0c01783]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source