(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S)-3-((2S,5S,8S,11S,17S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2-(hydroxymethyl)-24-(1H-imidazol-5-yl)-20,20-dimethyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-48-((8S,11S,14S,17S)-1-((S)-2-((S)-1-((S)-1-(2-((S)-1-((S)-2-((S)-2-((S)-2-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylcarbamoyl)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)-11-(4-aminobutyl)-18-(1H-indol-3-yl)-14-isobutyl-8-methyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-ylcarbamoyl)-15,27-bis(3-amino-3-oxopropyl)-12,36-bis(4-aminobutyl)-42-benzyl-45-sec-butyl-18-(4-((S)-4-carboxy-4-nonadecanamidobutanamido)butyl)-24-(2-carboxyethyl)-21-(carboxymethyl)-30-(3-guanidinopropyl)-9-(hydroxymethyl)-6,39-diisobutyl-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: ALA4127525

PubChem CID: 145960433

Max Phase: Preclinical

Molecular Formula: C210H334N54O61

Molecular Weight: 4591.30

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCC(=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(C)(C)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](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)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](C)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(N)=O)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C210H334N54O61/c1-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-39-70-161(276)233-139(207(323)324)74-80-160(275)222-86-49-45-64-132(235-184(300)135(72-78-158(216)273)239-181(297)131(63-44-48-85-213)238-196(312)150(109-267)253-190(306)142(94-115(7)8)245-193(309)147(100-169(287)288)249-197(313)152(111-269)255-203(319)172(121(14)271)259-195(311)144(96-123-57-37-34-38-58-123)250-202(318)171(120(13)270)257-164(279)105-227-177(293)134(71-77-157(215)272)256-208(325)210(15,16)260-176(292)127(214)98-125-102-221-112-229-125)183(299)248-146(99-168(285)286)192(308)241-137(75-81-166(281)282)186(302)240-136(73-79-159(217)274)185(301)236-133(65-50-87-223-209(219)220)180(296)232-118(11)175(291)234-130(62-43-47-84-212)182(298)243-141(93-114(5)6)189(305)246-143(95-122-55-35-33-36-56-122)194(310)258-170(116(9)18-2)201(317)242-138(76-82-167(283)284)187(303)247-145(97-124-101-224-128-60-41-40-59-126(124)128)191(307)244-140(92-113(3)4)188(304)237-129(61-42-46-83-211)179(295)231-117(10)174(290)226-103-162(277)225-106-165(280)261-88-51-66-153(261)199(315)254-151(110-268)198(314)252-149(108-266)178(294)228-104-163(278)230-119(12)204(320)263-90-53-68-155(263)206(322)264-91-54-69-156(264)205(321)262-89-52-67-154(262)200(316)251-148(107-265)173(218)289/h33-38,40-41,55-60,101-102,112-121,127,129-156,170-172,224,265-271H,17-32,39,42-54,61-100,103-111,211-214H2,1-16H3,(H2,215,272)(H2,216,273)(H2,217,274)(H2,218,289)(H,221,229)(H,222,275)(H,225,277)(H,226,290)(H,227,293)(H,228,294)(H,230,278)(H,231,295)(H,232,296)(H,233,276)(H,234,291)(H,235,300)(H,236,301)(H,237,304)(H,238,312)(H,239,297)(H,240,302)(H,241,308)(H,242,317)(H,243,298)(H,244,307)(H,245,309)(H,246,305)(H,247,303)(H,248,299)(H,249,313)(H,250,318)(H,251,316)(H,252,314)(H,253,306)(H,254,315)(H,255,319)(H,256,325)(H,257,279)(H,258,310)(H,259,311)(H,260,292)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,323,324)(H4,219,220,223)/t116-,117-,118-,119-,120+,121+,127-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,170-,171-,172-/m0/s1

Standard InChI Key:  CGBDFTCMKGDULZ-PRJMTVGKSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4127525

    ---

Associated Targets(Human)

GIPR Tchem Gastric inhibitory polypeptide receptor (542 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GCGR Tclin Glucagon receptor (2563 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 4591.30Molecular Weight (Monoisotopic): 4588.4693AlogP: #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]

Source