(3S,6S,9S,12S,15S,21S)-3-((3S,6S,9S,12S,15S)-15-((S)-2-((4S,7S,10S,13S,16S,19S,22S,23S)-22-((2S,5S,8S,11S,19S)-2-((1H-indol-3-yl)methyl)-11-(2-((S)-1-(2-amino-2-oxoethylamino)-5-guanidino-1-oxopentan-2-ylamino)-2-oxoethylcarbamoyl)-5-isobutyl-8-isopropyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-19-ylcarbamoyl)-4-(3-amino-3-oxopropyl)-13-(4-aminobutyl)-19-benzyl-16-(2-carboxyethyl)-7,10,23-trimethyl-2,5,8,11,14,17,20-heptaoxo-3,6,9,12,15,18,21-heptaazapentacosylcarbamoyl)pyrrolidine-1-carbonyl)-12-(4-hydroxybenzyl)-6,9-bis(hydroxymethyl)-2,17-dimethyl-4,7,10,13-tetraoxo-5,8,11,14-tetraazaoctadecan-3-ylcarbamoyl)-21-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)propanamido)-12-benzyl-9,15-bis((R)-1-hydroxyethyl)-6-(hydroxymethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatetracosane-1,24-dioic acid

ID: ALA4104146

PubChem CID: 137656784

Max Phase: Preclinical

Molecular Formula: C152H227N41O45

Molecular Weight: 3348.73

Molecule Type: Small molecule

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](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI: InChI=1S/C152H227N41O45/c1-16-78(10)122(148(235)176-95-38-26-28-52-160-113(202)62-104(131(218)165-67-114(203)171-93(39-29-53-161-152(157)158)129(216)163-66-112(156)201)183-146(233)120(76(6)7)189-138(225)99(55-74(2)3)177-137(224)103(180-134(95)221)60-87-64-162-92-36-24-23-35-90(87)92)191-139(226)101(57-84-31-19-17-20-32-84)178-135(222)98(47-50-118(208)209)175-133(220)94(37-25-27-51-153)173-126(213)80(12)168-125(212)79(11)170-132(219)97(45-48-111(155)200)172-115(204)68-166-145(232)110-40-30-54-193(110)151(238)106(56-75(4)5)184-136(223)100(59-86-41-43-89(199)44-42-86)179-142(229)107(70-194)185-144(231)109(72-196)186-147(234)121(77(8)9)190-141(228)105(63-119(210)211)181-143(230)108(71-195)187-150(237)124(83(15)198)192-140(227)102(58-85-33-21-18-22-34-85)182-149(236)123(82(14)197)188-116(205)69-164-130(217)96(46-49-117(206)207)174-127(214)81(13)169-128(215)91(154)61-88-65-159-73-167-88/h17-24,31-36,41-44,64-65,73-83,91,93-110,120-124,162,194-199H,16,25-30,37-40,45-63,66-72,153-154H2,1-15H3,(H2,155,200)(H2,156,201)(H,159,167)(H,160,202)(H,163,216)(H,164,217)(H,165,218)(H,166,232)(H,168,212)(H,169,215)(H,170,219)(H,171,203)(H,172,204)(H,173,213)(H,174,214)(H,175,220)(H,176,235)(H,177,224)(H,178,222)(H,179,229)(H,180,221)(H,181,230)(H,182,236)(H,183,233)(H,184,223)(H,185,231)(H,186,234)(H,187,237)(H,188,205)(H,189,225)(H,190,228)(H,191,226)(H,192,227)(H,206,207)(H,208,209)(H,210,211)(H4,157,158,161)/t78-,79-,80-,81-,82+,83+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,120-,121-,122-,123-,124-/m0/s1

Standard InChI Key: CMRCRTCJZXAUCX-JZVAPZSISA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3348.73	Molecular Weight (Monoisotopic): 3346.6735	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. Plisson F, Hill TA, Mitchell JM, Hoang HN, de Araujo AD, Xu W, Cotterell A, Edmonds DJ, Stanton RV, Derksen DR, Loria PM, Griffith DA, Price DA, Liras S, Fairlie DP.. (2017) Helixconstraints and amino acid substitution in GLP-1 increase cAMP and insulin secretion but not beta-arrestin 2 signaling., 127 [PMID:27823886] [10.1016/j.ejmech.2016.10.044]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source