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Analogs

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Popular Name: 2-(1-oxo-1,4-thiazinan-4-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(1-oxo-1,4-thiazinan-4-yl)-N-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.99 0.74 -51.96 2 4 1 46 247.384 5 ↓
Hi High (pH 8-9.5) -0.99 -0.67 -13.94 1 4 0 42 246.376 5 ↓

Analogs

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Popular Name: 2-(1-oxo-1,4-thiazinan-4-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-(1-oxo-1,4-thiazinan-4-yl)-N-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.99 0.73 -50.72 2 4 1 46 247.384 5 ↓
Hi High (pH 8-9.5) -0.99 -0.62 -12.26 1 4 0 42 246.376 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(1-oxo-1,4-thiazinan-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 1.48 -50 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.31 0.24 -12.35 1 4 0 42 260.403 5 ↓

Analogs

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Popular Name: (1R)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(1-oxo-1,4-thiazinan-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 1.21 -49.94 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.31 0.02 -12.06 1 4 0 42 260.403 5 ↓

Analogs

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Popular Name: (1S)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[2-(1-oxo-1,4-thiazinan-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 1.24 -50.33 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.31 -0.01 -13.25 1 4 0 42 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[2-(1-oxo-1,4-thiazinan-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 1.46 -49.39 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.31 0.58 -11.61 1 4 0 42 260.403 5 ↓

Analogs

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Popular Name: (2S)-2-(1-oxo-1,4-thiazinan-4-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(1-oxo-1,4-thiazinan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 1.81 -46.09 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.66 0.41 -13.28 1 4 0 42 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-oxo-1,4-thiazinan-4-yl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(1-oxo-1,4-thiazinan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 1.88 -46.78 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.66 0.07 -14.32 1 4 0 42 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-oxo-1,4-thiazinan-4-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-(1-oxo-1,4-thiazinan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 1.78 -46.91 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.66 0.48 -13.2 1 4 0 42 260.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-oxo-1,4-thiazinan-4-yl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-(1-oxo-1,4-thiazinan-4-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.66 1.88 -45.71 2 4 1 46 261.411 5 ↓
Hi High (pH 8-9.5) -0.66 0.15 -13.03 1 4 0 42 260.403 5 ↓

Parameters Provided:

ring.id = 59128
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 59128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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