Molecules/Onzigolide

Onzigolide

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2,6-bis[[2-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]hexanoyl]amino]-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C86H116N16O12S41694.20 g/molCID 154584814

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Molecular Identity

Onzigolide

PubChem CID: 154584814

2D Structure

Properties

C₈₆H₁₁₆N₁₆O₁₂S₄

Molecular Formula

1694.20

Molecular Weight

g/mol

1692.7841

Exact Mass

7.4

XLogP

Above Lipinski threshold

527

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

3340

Complexity

SMILES

Canonical SMILES

SMILES: CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSCC(=O)NCCCCC(C(=O)NC5CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CCCCN)CC)C(=O)NC(C(C)O)C(=O)N)NC(=O)CSCC9CC1C(CC2=CNC3=CC=CC1=C23)N(C9)CCC

Isomeric SMILES

SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSCC(=O)NCCCC[C@H](C(=O)N[C@H]5CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC5=O)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CCCCN)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)CSC[C@@H]9C[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)N(C9)CCC

Synonyms(18)

OnzigolideTBR-760778630-77-6L32IM11DV4RefChem:168311TBR760TBR 760Dopamine-Somatostatin Chimeric Molecule TBR-760BIM-23A760ONZIGOLIDE [INN]orb1690272CHEMBL4650342SCHEMBL29356120HY-P3294DA-66349

Data from PubChem (NCBI)

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Molecular Structure

Onzigolide

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Source: PubChem

Drug Network

Trials and conditions connected to Onzigolide

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