Molecules/Steroid pyridyl carboxylate derivative

Steroid pyridyl carboxylate derivative

(1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C49H70N4O5S827.20 g/molCID 130343923

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Molecular Identity

Steroid pyridyl carboxylate derivative

PubChem CID: 130343923

2D Structure

Properties

C₄₉H₇₀N₄O₅S

Molecular Formula

827.20

Molecular Weight

g/mol

826.5067

Exact Mass

6.4

XLogP

Above Lipinski threshold

141

TPSA

May have limited oral absorption

H-Bond Donors

H-Bond Acceptors

1880

Complexity

SMILES

Canonical SMILES

SMILES: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CCC(CC6)(COC7=C(C=CC=N7)C#N)C(=O)O)C)C)NCCN8CCS(=O)(=O)CC8

Isomeric SMILES

SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC[C@@](CC6)(COC7=C(C=CC=N7)C#N)C(=O)O)C)C)NCCN8CCS(=O)(=O)CC8

Synonyms(20)

2122781-86-4Steroid pyridyl carboxylate derivativeRefChem:889213859-868-1ZegruvirimatZegruvirimat [INN]4AN783M8MZGSK3739937GSK-3739937VH3739937VH-37399373-Cyclohexene-1-carboxylic acid, 1-(((3-cyano-2-pyridinyl)oxy)methyl)-4-(17-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-28-norlupa-2,20(29)-dien-3-yl)-, (1S)-3-Cyclohexene-1-carboxylic acid, 1-[[(3-cyano-2-pyridinyl)oxy]methyl]-4-[17-[[2-(1,1-dioxido-4-thiomorpholinyl)ethyl]amino]-28-norlupa-2,20(29)-dien-3-yl]-, (1S)-Zegruvirimat (USAN/INN)ZEGRUVIRIMAT [USAN]

Data from PubChem (NCBI)

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Molecular Structure

Steroid pyridyl carboxylate derivative

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Source: PubChem

Drug Network

Trials and conditions connected to Steroid pyridyl carboxylate derivative

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