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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: (1R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-pyridyl)ethane-1,2-diamine (1R)-N-[(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) -0.99 -1.23 -65.25 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -0.99 -1.49 -12.78 2 5 0 76 269.37 4 ↓
Lo Low (pH 4.5-6) -0.99 1.03 -153.17 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (1R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-1-(3-pyridyl)ethane-1,2-diamine (1R)-N-[(3S)-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) -0.99 -0.8 -70.89 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -0.99 -1.05 -13.83 2 5 0 76 269.37 4 ↓
Lo Low (pH 4.5-6) -0.99 1.09 -158.19 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (3R)-N-[(6-chloro-3-pyridyl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(6-chloro-3-pyridyl)meth…

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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) 1.04 3.53 -64.73 1 4 1 51 275.781 3 ↓
Hi High (pH 8-9.5) 1.04 1.03 -15.77 0 4 0 50 274.773 3 ↓

Analogs

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Popular Name: (3S)-N-[(6-chloro-3-pyridyl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(6-chloro-3-pyridyl)meth…

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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) 1.04 3.55 -66.11 1 4 1 51 275.781 3 ↓
Hi High (pH 8-9.5) 1.04 1.29 -15.77 0 4 0 50 274.773 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(3-pyridylmethyl)thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-1,…

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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) -1.10 -0.87 -63.86 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -1.10 -1.57 -13.35 2 5 0 76 269.37 4 ↓
Lo Low (pH 4.5-6) -1.10 -0.41 -111.85 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(3-pyridylmethyl)thiolan-3-amine (3R)-3-(aminomethyl)-N-methyl-1,…

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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) -1.10 -0.89 -70.72 3 5 1 78 270.378 4 ↓
Hi High (pH 8-9.5) -1.10 -1.22 -14.16 2 5 0 76 269.37 4 ↓
Lo Low (pH 4.5-6) -1.10 -0.42 -121.31 4 5 2 79 271.386 4 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3R)-1,1-dioxo-N-[(1R)-1-(2,4,6-…

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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) 1.54 3.62 -59.09 2 4 1 64 283.417 3 ↓
Mid Mid (pH 6-8) 1.54 4 -118.21 3 4 2 65 284.425 3 ↓
Mid Mid (pH 6-8) 1.54 3.71 -39.17 2 4 1 60 283.417 3 ↓

Analogs

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Popular Name: (3R)-1,1-dioxo-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3R)-1,1-dioxo-N-[(1S)-1-(2,4,6-…

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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) 1.54 3.46 -60.66 2 4 1 64 283.417 3 ↓
Mid Mid (pH 6-8) 1.54 3.85 -115.66 3 4 2 65 284.425 3 ↓
Mid Mid (pH 6-8) 1.54 3.4 -39.34 2 4 1 60 283.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3S)-1,1-dioxo-N-[(1R)-1-(2,4,6-…

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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) 1.54 3.49 -58.01 2 4 1 64 283.417 3 ↓
Mid Mid (pH 6-8) 1.54 3.87 -117.15 3 4 2 65 284.425 3 ↓
Mid Mid (pH 6-8) 1.54 3.85 -39.12 2 4 1 60 283.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1,1-dioxo-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3S)-1,1-dioxo-N-[(1S)-1-(2,4,6-…

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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) 1.54 3.64 -60.98 2 4 1 64 283.417 3 ↓
Mid Mid (pH 6-8) 1.54 4.02 -116.85 3 4 2 65 284.425 3 ↓
Mid Mid (pH 6-8) 1.54 3.61 -41.26 2 4 1 60 283.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1,1-dioxo-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3R)-3-methyl-1,1-dioxo-N-[(1R)-…

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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) 1.99 3.22 -53.11 2 4 1 64 297.444 3 ↓
Mid Mid (pH 6-8) 1.99 3.6 -107.65 3 4 2 65 298.452 3 ↓
Mid Mid (pH 6-8) 1.99 3.98 -37.32 2 4 1 60 297.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1,1-dioxo-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3R)-3-methyl-1,1-dioxo-N-[(1S)-…

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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) 1.99 3.26 -53.07 2 4 1 64 297.444 3 ↓
Mid Mid (pH 6-8) 1.99 3.65 -110.52 3 4 2 65 298.452 3 ↓
Mid Mid (pH 6-8) 1.99 3.73 -40.63 2 4 1 60 297.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1,1-dioxo-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3S)-3-methyl-1,1-dioxo-N-[(1R)-…

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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) 1.99 3.44 -55.4 2 4 1 64 297.444 3 ↓
Mid Mid (pH 6-8) 1.99 3.82 -113.79 3 4 2 65 298.452 3 ↓
Mid Mid (pH 6-8) 1.99 3.93 -38.9 2 4 1 60 297.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1,1-dioxo-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]thiolan-3-amine (3S)-3-methyl-1,1-dioxo-N-[(1S)-…

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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) 1.99 3.77 -54.39 2 4 1 64 297.444 3 ↓
Mid Mid (pH 6-8) 1.99 4.15 -110.02 3 4 2 65 298.452 3 ↓
Mid Mid (pH 6-8) 1.99 3.76 -40.79 2 4 1 60 297.444 3 ↓

Parameters Provided:

ring.id = 117489
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 = 117489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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