(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,65S,70S)-11-((1H-indol-3-yl)methyl)-2-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-14,26-bis(3-amino-3-oxopropyl)-50-(4-aminobutyl)-20-benzyl-56-((S)-3-carboxy-2-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-3-phenylpropanamido)butanamido)propanamido)propanamido)-23,41-bis(carboxymethyl)-32,35-bis(3-guanidinopropyl)-47-(4-hydroxybenzyl)-38,53-bis(hydroxymethyl)-8,44-diisobutyl-17-isopropyl-29-methyl-5-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,62,67,72-henicosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,61,66,71-henicosaazaheptaoctacontane-1,65,70-tricarboxylic acid

ID: ALA4857523

PubChem CID: 164616962

Max Phase: Preclinical

Molecular Formula: C156H241N37O48S

Molecular Weight: 3434.92

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)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(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O

Standard InChI: InChI=1S/C156H241N37O48S/c1-12-13-14-15-16-17-18-19-20-21-22-23-30-49-120(204)170-103(154(240)241)57-61-121(205)171-102(153(238)239)56-60-119(203)165-64-36-34-46-96(174-142(227)109(74-122(206)207)187-149(234)115(81-196)190-152(237)128(87(10)198)193-150(235)116(200)72-89-41-28-25-29-42-89)134(219)188-113(79-194)147(232)175-95(45-33-35-63-157)133(218)181-106(71-90-50-52-92(199)53-51-90)140(225)179-105(69-83(4)5)139(224)186-111(76-124(210)211)144(229)189-114(80-195)148(233)176-98(48-38-66-167-156(163)164)132(217)173-97(47-37-65-166-155(161)162)131(216)169-85(8)130(215)172-99(54-58-117(158)201)135(220)184-110(75-123(208)209)143(228)182-107(70-88-39-26-24-27-40-88)145(230)191-126(84(6)7)151(236)178-100(55-59-118(159)202)136(221)183-108(73-91-78-168-94-44-32-31-43-93(91)94)141(226)180-104(68-82(2)3)138(223)177-101(62-67-242-11)137(222)185-112(77-125(212)213)146(231)192-127(86(9)197)129(160)214/h24-29,31-32,39-44,50-53,78,82-87,95-116,126-128,168,194-200H,12-23,30,33-38,45-49,54-77,79-81,157H2,1-11H3,(H2,158,201)(H2,159,202)(H2,160,214)(H,165,203)(H,169,216)(H,170,204)(H,171,205)(H,172,215)(H,173,217)(H,174,227)(H,175,232)(H,176,233)(H,177,223)(H,178,236)(H,179,225)(H,180,226)(H,181,218)(H,182,228)(H,183,221)(H,184,220)(H,185,222)(H,186,224)(H,187,234)(H,188,219)(H,189,229)(H,190,237)(H,191,230)(H,192,231)(H,193,235)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,238,239)(H,240,241)(H4,161,162,166)(H4,163,164,167)/t85-,86+,87+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-/m0/s1

Standard InChI Key: QVSVLRYVPXFJOT-ATDSOETASA-N

Molfile:

 
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M  END

Associated Targets(Human)

GCGR Tclin Glucagon receptor (2563 Activities)

Discover Target: GCGR

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

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

Associated Targets(non-human)

Gcgr Glucagon receptor (187 Activities)

Discover Target: Gcgr

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

Gipr Gastric inhibitory polypeptide receptor (4 Activities)

Discover Target: Gipr

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

Glp1r Glucagon-like peptide 1 receptor (55 Activities)

Discover Target: Glp1r

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: 3434.92	Molecular Weight (Monoisotopic): 3432.7275	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. Yang B, Gelfanov VM, Perez-Tilve D, DuBois B, Rohlfs R, Levy J, Douros JD, Finan B, Mayer JP, DiMarchi RD.. (2021) Optimization of Truncated Glucagon Peptides to Achieve Selective, High Potency, Full Antagonists., 64 (8.0): [PMID:33821647] [10.1021/acs.jmedchem.0c02069]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source