Molecules/MK-0616

MK-0616

2-[2-[3-[[(2S)-3-[[(2R)-1-[[(3E,7S,12S,15S,22S)-12-[[1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]-5-fluoroindol-3-yl]methyl]-22-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-(4-methoxyphenyl)-1-[(2S)-2-methyl-2-(2-sulfanylethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-11,14-dioxo-6-oxa-10,13-diazatricyclo[15.3.1.17,10]docosa-1(21),3,17,19-tetraen-15-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-(3-sulfanylpropanoylamino)propyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium

C81H109FN15O15S2+1616.00 g/molCID 167312471

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Molecular Identity

MK-0616

PubChem CID: 167312471

2D Structure

Properties

C₈₁H₁₀₉FN₁₅O₁₅S₂+

Molecular Formula

1616.00

Molecular Weight

g/mol

1614.7653

Exact Mass

3.8

XLogP

Drug-like (Lipinski: < 5)

368

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

3210

Complexity

SMILES

Canonical SMILES

SMILES: CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)CC5C(=O)N6CCC(C6C(=O)NC(C(C)O)C(=O)NC(CC7=CC=C(C=C7)OC)C(=O)N8CCCC8(C)C(=O)NCCS)OCC=CCC9=CC(=CC=C9)CC(C(=O)N5)NC(=O)C(C)NC(=O)C(CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C

Isomeric SMILES

SMILES: CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)C[C@H]5C(=O)N6CC[C@@H]([C@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC7=CC=C(C=C7)OC)C(=O)N8CCC[C@@]8(C)C(=O)NCCS)OC/C=C/CC9=CC(=CC=C9)C[C@@H](C(=O)N5)NC(=O)[C@@H](C)NC(=O)[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C

Synonyms(6)

RefChem:159174MK-0616GTPL12689DTXSID401358955GLXC-27059PCSK9 macrocyclic peptide inhibitor MK-0616

Data from PubChem (NCBI)

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Molecular Structure

MK-0616

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Source: PubChem

Drug Network

Trials and conditions connected to MK-0616

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