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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3R)-1,1-dioxothiolan-3-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) -0.33 -0.1 -51.3 2 5 1 63 277.41 6 ↓
Hi High (pH 8-9.5) -0.33 -1.53 -12.11 1 5 0 59 276.402 6 ↓
Lo Low (pH 4.5-6) -0.33 2.37 -136.49 3 5 2 64 278.418 6 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3R)-1,1-dioxothiolan-3-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) -0.33 0.15 -51.78 2 5 1 63 277.41 6 ↓
Hi High (pH 8-9.5) -0.33 -1.18 -11.29 1 5 0 59 276.402 6 ↓
Lo Low (pH 4.5-6) -0.33 2.4 -138.53 3 5 2 64 278.418 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diam N'-[(3R)-1,1-dioxothiolan-3-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) 0.35 0.86 -51.64 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.35 -0.38 -12.24 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.35 3.11 -141.43 3 5 2 64 292.445 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diam N'-[(3R)-1,1-dioxothiolan-3-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) 0.35 0.34 -49.95 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.35 -0.84 -11.42 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.35 2.82 -135.71 3 5 2 64 292.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diam N'-[(3R)-1,1-dioxothiolan-3-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) 0.35 0.6 -50.71 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.35 -0.62 -11.96 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.35 2.84 -138.42 3 5 2 64 292.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diam N'-[(3R)-1,1-dioxothiolan-3-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) 0.35 0.83 -50.58 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.35 -0.04 -10.86 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.35 3.07 -139.7 3 5 2 64 292.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-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 -0.27 -11.97 1 5 0 59 290.429 7 ↓
Mid Mid (pH 6-8) 0.40 0.89 -59.52 2 5 1 63 291.437 7 ↓
Mid Mid (pH 6-8) 0.40 1.94 -45.89 2 5 1 60 291.437 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-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 -0.52 -12.72 1 5 0 59 290.429 7 ↓
Mid Mid (pH 6-8) 0.40 1.92 -46.92 2 5 1 60 291.437 7 ↓
Mid Mid (pH 6-8) 0.40 0.61 -58.95 2 5 1 63 291.437 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-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) 0.02 -1.11 -12.1 1 5 0 59 276.402 6 ↓
Mid Mid (pH 6-8) 0.02 1.23 -46.98 2 5 1 60 277.41 6 ↓
Lo Low (pH 4.5-6) 0.02 2.39 -138.75 3 5 2 64 278.418 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-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) 0.02 -1.07 -12.28 1 5 0 59 276.402 6 ↓
Mid Mid (pH 6-8) 0.02 1.26 -47.7 2 5 1 60 277.41 6 ↓
Lo Low (pH 4.5-6) 0.02 0.06 -58.41 2 5 1 63 277.41 6 ↓

Analogs

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Popular Name: (2S)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-dia (2S)-N2-[(3R)-1,1-dioxothiolan-3…

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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 1.02 -51.99 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.00 -0.38 -12.25 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.00 2.81 -138.75 3 5 2 64 292.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-N1-[[(2S)-tetrahydrofuran-2-yl]methyl]propane-1,2-dia (2R)-N2-[(3R)-1,1-dioxothiolan-3…

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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 1.17 -48.89 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.00 0.3 -11.59 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.00 2.93 -130.83 3 5 2 64 292.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]propane-1,2-dia (2S)-N2-[(3R)-1,1-dioxothiolan-3…

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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 1.03 -51.89 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.00 -0.28 -11.2 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.00 2.83 -137.11 3 5 2 64 292.445 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-N1-[[(2R)-tetrahydrofuran-2-yl]methyl]propane-1,2-dia (2R)-N2-[(3R)-1,1-dioxothiolan-3…

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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 1.17 -49.02 2 5 1 63 291.437 6 ↓
Hi High (pH 8-9.5) 0.00 0.39 -10.61 1 5 0 59 290.429 6 ↓
Lo Low (pH 4.5-6) 0.00 2.94 -132.03 3 5 2 64 292.445 6 ↓

Parameters Provided:

ring.id = 55310
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 = 55310 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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