(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S)-3-((2S,5S,8S,11S,17S,20S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2,20-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-48-((8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-1-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-carboxy-2-hydroxyethylcarbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-2-oxoethylamino)-3-hydroxy-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-18-(1H-indol-3-yl)-14-isobutyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-ylcarbamoyl)-15,36-bis(3-amino-3-oxopropyl)-12-(4-aminobutyl)-42-benzyl-45-sec-butyl-18-(4-((S)-4-carboxy-4-heptadecanamidobutanamido)butyl)-21,39-bis(carboxymethyl)-27,30-bis(3-guanidinopropyl)-9,24-bis(hydroxymethyl)-6-isobutyl-33-methyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaazahenpentacontane-1,51-dioic acid

ID: ALA4128125

PubChem CID: 145962593

Max Phase: Preclinical

Molecular Formula: C204H320N56O65

Molecular Weight: 4597.13

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)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(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)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](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(=O)O

Standard InChI: InChI=1S/C204H320N56O65/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-32-62-155(275)228-129(201(322)323)66-71-154(274)217-75-40-37-55-122(230-177(298)127(65-70-152(210)272)236-173(294)120(53-35-38-73-205)233-189(310)141(100-263)249-181(302)131(83-107(5)6)239-183(304)137(90-162(284)285)245-191(312)144(103-266)252-197(318)166(112(11)269)256-187(308)133(85-114-49-30-27-31-50-114)246-196(317)165(111(10)268)254-158(278)96-223-169(290)125(63-68-150(208)270)235-188(309)140(99-262)247-168(289)118(207)87-116-93-216-105-225-116)176(297)243-138(91-163(286)287)185(306)250-142(101-264)190(311)234-124(57-42-77-219-204(214)215)174(295)231-123(56-41-76-218-203(212)213)172(293)227-109(8)167(288)229-126(64-69-151(209)271)178(299)244-136(89-161(282)283)184(305)240-132(84-113-47-28-26-29-48-113)186(307)255-164(108(7)13-2)195(316)237-128(67-72-160(280)281)179(300)241-134(86-115-92-220-119-52-34-33-51-117(115)119)182(303)238-130(82-106(3)4)180(301)232-121(54-36-39-74-206)175(296)242-135(88-153(211)273)170(291)222-94-156(276)221-97-159(279)257-78-43-58-146(257)193(314)251-143(102-265)192(313)248-139(98-261)171(292)224-95-157(277)226-110(9)198(319)259-80-45-60-148(259)200(321)260-81-46-61-149(260)199(320)258-79-44-59-147(258)194(315)253-145(104-267)202(324)325/h26-31,33-34,47-52,92-93,105-112,118,120-149,164-166,220,261-269H,12-25,32,35-46,53-91,94-104,205-207H2,1-11H3,(H2,208,270)(H2,209,271)(H2,210,272)(H2,211,273)(H,216,225)(H,217,274)(H,221,276)(H,222,291)(H,223,290)(H,224,292)(H,226,277)(H,227,293)(H,228,275)(H,229,288)(H,230,298)(H,231,295)(H,232,301)(H,233,310)(H,234,311)(H,235,309)(H,236,294)(H,237,316)(H,238,303)(H,239,304)(H,240,305)(H,241,300)(H,242,296)(H,243,297)(H,244,299)(H,245,312)(H,246,317)(H,247,289)(H,248,313)(H,249,302)(H,250,306)(H,251,314)(H,252,318)(H,253,315)(H,254,278)(H,255,307)(H,256,308)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,322,323)(H,324,325)(H4,212,213,218)(H4,214,215,219)/t108-,109-,110-,111+,112+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,164-,165-,166-/m0/s1

Standard InChI Key: RSGXNBNOELOPOX-MTGHLJTASA-N

Molfile:

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M  END

Associated Targets(Human)

GIPR Tchem Gastric inhibitory polypeptide receptor (542 Activities)

Discover Target: GIPR

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

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

GCGR Tclin Glucagon receptor (2563 Activities)

Discover Target: GCGR

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: 4597.13	Molecular Weight (Monoisotopic): 4594.3456	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. Evers A, Bossart M, Pfeiffer-Marek S, Elvert R, Schreuder H, Kurz M, Stengelin S, Lorenz M, Herling A, Konkar A, Lukasczyk U, Pfenninger A, Lorenz K, Haack T, Kadereit D, Wagner M.. (2018) Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multidose Formulations., 61 (13): [PMID:29879354] [10.1021/acs.jmedchem.8b00292]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source