(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,24R)-11-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-23-carbamoyl-24-hydroxy-14-isobutyl-5-isopropyl-17-(2-(methylthio)ethyl)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-6-(3-amino-3-oxopropyl)-39-((S)-2-((2S,3R)-2-((S)-2-amino-3-phenylpropanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-27,36-bis(4-hydroxybenzyl)-18,33-bis(hydroxymethyl)-24-isobutyl-9-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazatritetracontane-1,43-dioic acid

ID: ALA4876913

PubChem CID: 164629129

Max Phase: Preclinical

Molecular Formula: C135H200N36O40S

Molecular Weight: 2999.36

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=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](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O

Standard InChI: InChI=1S/C135H200N36O40S/c1-66(2)52-89(120(198)155-88(47-51-212-10)119(197)163-95(59-103(140)181)128(206)170-108(70(8)175)110(141)188)158-124(202)94(58-76-62-148-81-29-18-17-28-79(76)81)162-118(196)87(44-46-102(139)180)156-132(210)107(68(5)6)169-127(205)93(55-73-26-15-12-16-27-73)161-125(203)96(60-105(184)185)164-117(195)86(43-45-101(138)179)150-111(189)69(7)149-113(191)84(32-22-49-146-134(142)143)151-114(192)85(33-23-50-147-135(144)145)154-130(208)99(64-173)167-126(204)97(61-106(186)187)165-121(199)90(53-67(3)4)157-122(200)91(56-74-35-39-77(177)40-36-74)159-115(193)82(30-19-20-48-136)152-129(207)98(63-172)166-123(201)92(57-75-37-41-78(178)42-38-75)160-116(194)83(31-21-34-104(182)183)153-131(209)100(65-174)168-133(211)109(71(9)176)171-112(190)80(137)54-72-24-13-11-14-25-72/h11-18,24-29,35-42,62,66-71,80,82-100,107-109,148,172-178H,19-23,30-34,43-61,63-65,136-137H2,1-10H3,(H2,138,179)(H2,139,180)(H2,140,181)(H2,141,188)(H,149,191)(H,150,189)(H,151,192)(H,152,207)(H,153,209)(H,154,208)(H,155,198)(H,156,210)(H,157,200)(H,158,202)(H,159,193)(H,160,194)(H,161,203)(H,162,196)(H,163,197)(H,164,195)(H,165,199)(H,166,201)(H,167,204)(H,168,211)(H,169,205)(H,170,206)(H,171,190)(H,182,183)(H,184,185)(H,186,187)(H4,142,143,146)(H4,144,145,147)/t69-,70+,71+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-/m0/s1

Standard InChI Key: GMEBGODSDUZIDM-VARMWWPZSA-N

Molfile:

 
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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: 2999.36	Molecular Weight (Monoisotopic): 2997.4443	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)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source