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Analogs

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Popular Name: 4-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 4-amino-N-[[(2R)-1,4-dioxan-2-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) -0.40 0.15 -15.68 3 9 0 136 317.323 5 ↓

Analogs

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Popular Name: 4-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 4-amino-N-[[(2S)-1,4-dioxan-2-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) -0.40 0.14 -16.13 3 9 0 136 317.323 5 ↓

Analogs

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Popular Name: 2-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-5-nitro-benzenesulfonamide 2-amino-N-[[(2R)-1,4-dioxan-2-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) 0.00 -0.24 -14.41 3 9 0 136 317.323 5 ↓

Analogs

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Popular Name: 2-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-nitro-benzenesulfonamide 2-amino-N-[[(2S)-1,4-dioxan-2-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) 0.00 -0.25 -16.59 3 9 0 136 317.323 5 ↓

Analogs

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Popular Name: 2-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-nitro-benzenesulfonamide 2-amino-N-[[(2R)-1,4-dioxan-2-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) 0.00 -0.29 -11.41 3 9 0 136 317.323 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-nitro-benzenesulfonamide 2-amino-N-[[(2S)-1,4-dioxan-2-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) 0.00 -0.3 -12.68 3 9 0 136 317.323 5 ↓

Analogs

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Popular Name: 5-amino-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 5-amino-N-[[(2R)-1,4-dioxan-2-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) -0.40 0.16 -16.49 3 9 0 136 317.323 5 ↓
Hi High (pH 8-9.5) -0.40 -0.16 -54.81 2 9 -1 139 316.315 5 ↓

Analogs

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Popular Name: 5-amino-N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-nitro-benzenesulfonamide 5-amino-N-[[(2S)-1,4-dioxan-2-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) -0.40 0.14 -16.94 3 9 0 136 317.323 5 ↓
Hi High (pH 8-9.5) -0.40 -0.14 -54.77 2 9 -1 139 316.315 5 ↓

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-(ethylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 0.87 0.36 -10.61 2 6 0 77 300.38 6 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(ethylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 0.87 0.35 -11.69 2 6 0 77 300.38 6 ↓

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-4-(propylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 1.37 1.11 -10.44 2 6 0 77 314.407 7 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(propylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.37 1.11 -11.52 2 6 0 77 314.407 7 ↓

Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(methylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 0.44 0.02 -10.47 2 6 0 77 286.353 5 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(methylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 0.44 0.01 -11.88 2 6 0 77 286.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(ethylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 0.82 0.82 -10.22 2 6 0 77 300.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(ethylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 0.82 0.82 -11.65 2 6 0 77 300.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-(propylamino)benzenesulfonamide N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) 1.32 1.58 -10.06 2 6 0 77 314.407 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(propylamino)benzenesulfonamide N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) 1.32 1.56 -11.4 2 6 0 77 314.407 7 ↓

Parameters Provided:

ring.id = 15679
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 = 15679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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