(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)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-39-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-3-phenylpropanamido)butanamido)propanamido)-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-dodecaazahentetracontane-1,41-dioic acid

ID: ALA4867132

PubChem CID: 164624163

Max Phase: Preclinical

Molecular Formula: C133H195N35O41S

Molecular Weight: 2972.29

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

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](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)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/C133H195N35O41S/c1-64(2)49-85(116(194)151-84(44-48-210-10)115(193)159-91(56-101(137)179)125(203)167-106(68(8)172)108(138)186)154-120(198)90(55-74-60-145-78-28-18-17-27-77(74)78)158-114(192)83(41-43-100(136)178)152-130(208)105(66(5)6)166-124(202)89(51-70-23-13-11-14-24-70)157-121(199)92(57-102(180)181)160-113(191)82(40-42-99(135)177)147-109(187)67(7)146-110(188)80(30-21-46-143-132(139)140)148-111(189)81(31-22-47-144-133(141)142)150-127(205)96(62-170)164-123(201)94(59-104(184)185)161-117(195)86(50-65(3)4)153-118(196)87(52-72-32-36-75(174)37-33-72)155-112(190)79(29-19-20-45-134)149-126(204)95(61-169)163-119(197)88(53-73-34-38-76(175)39-35-73)156-122(200)93(58-103(182)183)162-128(206)97(63-171)165-131(209)107(69(9)173)168-129(207)98(176)54-71-25-15-12-16-26-71/h11-18,23-28,32-39,60,64-69,79-98,105-107,145,169-176H,19-22,29-31,40-59,61-63,134H2,1-10H3,(H2,135,177)(H2,136,178)(H2,137,179)(H2,138,186)(H,146,188)(H,147,187)(H,148,189)(H,149,204)(H,150,205)(H,151,194)(H,152,208)(H,153,196)(H,154,198)(H,155,190)(H,156,200)(H,157,199)(H,158,192)(H,159,193)(H,160,191)(H,161,195)(H,162,206)(H,163,197)(H,164,201)(H,165,209)(H,166,202)(H,167,203)(H,168,207)(H,180,181)(H,182,183)(H,184,185)(H4,139,140,143)(H4,141,142,144)/t67-,68+,69+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-/m0/s1

Standard InChI Key:  VLSAWHWERCUCKB-HGUOCSJCSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4867132

    ---

Associated Targets(Human)

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: 2972.29Molecular Weight (Monoisotopic): 2970.3970AlogP: #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]

Source