UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,5S)-N-(5-bromo-2-hydroxy-phenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazi (3R,5S)-N-(5-bromo-2-hydroxy-phe…

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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 -0.49 -18.46 3 9 0 117 458.338 3 ↓
Hi High (pH 8-9.5) 1.10 -0.79 -48.84 2 9 -1 119 457.33 3 ↓

Analogs

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Popular Name: (3S,5R)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2,6-thiadia (3S,5R)-5-(1,5-dimethylpyrazol-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) 1.55 1.45 -20.31 2 9 0 106 447.439 5 ↓
Hi High (pH 8-9.5) 1.55 1.14 -49.41 1 9 -1 108 446.431 5 ↓

Analogs

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Popular Name: (3R,5S)-N-(4-chloro-2,5-dimethoxy-phenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thia (3R,5S)-N-(4-chloro-2,5-dimethox…

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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) 1.23 0.9 -18.41 2 10 0 115 457.94 5 ↓
Hi High (pH 8-9.5) 1.23 0.62 -48.1 1 10 -1 117 456.932 5 ↓

Analogs

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Popular Name: (3R,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5S)-5-(1,5-dimethylpyrazol-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) 0.21 0.76 -22.88 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 0.46 -50.5 1 11 -1 126 452.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5R)-5-(1,5-dimethylpyrazol-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) 0.21 2.27 -27.94 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 1.95 -59.7 1 11 -1 126 452.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5S)-5-(1,5-dimethylpyrazol-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) 0.21 2.25 -28.7 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 1.96 -60.14 1 11 -1 126 452.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5R)-5-(1,5-dimethylpyrazol-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) 0.21 0.81 -23.99 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 0.49 -51.88 1 11 -1 126 452.513 6 ↓

Analogs

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Popular Name: (3R,5S)-N-(5-bromo-2-hydroxy-phenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazi (3R,5S)-N-(5-bromo-2-hydroxy-phe…

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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 -0.36 -17.44 3 9 0 117 458.338 3 ↓
Hi High (pH 8-9.5) 1.10 -0.66 -44.82 2 9 -1 119 457.33 3 ↓

Analogs

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Popular Name: (3S,5R)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-[4-(trifluoromethoxy)phenyl]-1,2,6-thiadia (3S,5R)-5-(1,3-dimethylpyrazol-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) 1.55 1.54 -18.68 2 9 0 106 447.439 5 ↓
Hi High (pH 8-9.5) 1.55 1.25 -44.79 1 9 -1 108 446.431 5 ↓

Analogs

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Popular Name: (3R,5S)-N-(4-chloro-2,5-dimethoxy-phenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thia (3R,5S)-N-(4-chloro-2,5-dimethox…

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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) 1.23 1.03 -17.4 2 10 0 115 457.94 5 ↓
Hi High (pH 8-9.5) 1.23 0.73 -44.07 1 10 -1 117 456.932 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5S)-5-(1,3-dimethylpyrazol-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) 0.21 0.89 -21.75 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 0.58 -46.31 1 11 -1 126 452.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3R,5R)-5-(1,3-dimethylpyrazol-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) 0.21 2.35 -27.33 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 2.05 -56.03 1 11 -1 126 452.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5S)-5-(1,3-dimethylpyrazol-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) 0.21 2.38 -27.79 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 2.08 -56.08 1 11 -1 126 452.513 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,5R)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trimethoxyphenyl)-1,2,6-thiadiazina (3S,5R)-5-(1,3-dimethylpyrazol-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) 0.21 0.9 -22.57 2 11 0 124 453.521 6 ↓
Hi High (pH 8-9.5) 0.21 0.6 -47.44 1 11 -1 126 452.513 6 ↓

Parameters Provided:

ring.id = 172560
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 = 172560 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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