UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-amine 5-(1,1-dioxo-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) -0.49 0.22 -13.01 2 6 0 81 244.32 1 ↓
Mid Mid (pH 6-8) -0.49 0.34 -38.95 3 6 1 82 245.328 1 ↓

Analogs

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Popular Name: 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazole-4-carbaldehyde 5-(1,1-dioxo-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) -0.19 2.03 -16.58 0 6 0 72 257.315 2 ↓

Analogs

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Popular Name: 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazole-4-carboxylic 5-(1,1-dioxo-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) -0.40 3.14 -54.91 0 7 -1 95 272.306 2 ↓
Mid Mid (pH 6-8) -0.40 3.26 -49.83 1 7 0 97 273.314 2 ↓

Analogs

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Popular Name: [5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]methanol [5-(1,1-dioxo-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) -0.64 -0.5 -15.15 1 6 0 75 259.331 2 ↓
Mid Mid (pH 6-8) -0.64 -0.36 -40.57 2 6 1 77 260.339 2 ↓

Analogs

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Popular Name: 4-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-1,4-thiazinane 4-[4-(chloromethyl)-2,5-dimethyl…

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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) 0.60 3.44 -13.69 0 5 0 55 277.777 2 ↓
Mid Mid (pH 6-8) 0.60 3.57 -42.28 1 5 1 56 278.785 2 ↓

Analogs

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Popular Name: [5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]methanamine [5-(1,1-dioxo-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) -0.79 0.22 -57.84 3 6 1 83 259.355 2 ↓
Hi High (pH 8-9.5) -0.79 -0.2 -13.08 2 6 0 81 258.347 2 ↓

Analogs

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Popular Name: 1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[5-(1,1-dioxo-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) -0.42 2.09 -52.45 2 6 1 72 273.382 3 ↓
Hi High (pH 8-9.5) -0.42 0.63 -12.71 1 6 0 67 272.374 3 ↓

Analogs

36162852
36162852

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Popular Name: N-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[5-(1,1-dioxo-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) -0.04 2.89 -51.59 2 6 1 72 287.409 4 ↓
Hi High (pH 8-9.5) -0.04 1.51 -12.38 1 6 0 67 286.401 4 ↓

Analogs

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Popular Name: N-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[5-(1,1-dioxo-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) 0.46 3.64 -52.46 2 6 1 72 301.436 5 ↓
Hi High (pH 8-9.5) 0.46 2.27 -12.3 1 6 0 67 300.428 5 ↓

Analogs

36162846
36162846

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Popular Name: N-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[5-(1,1-dioxo-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) 0.26 3.47 -49.99 2 6 1 72 301.436 4 ↓
Hi High (pH 8-9.5) 0.26 2.27 -12.26 1 6 0 67 300.428 4 ↓

Analogs

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Popular Name: (E)-3-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dimethyl-pyrazol-4-yl]prop-2-enoic (E)-3-[5-(1,1-dioxo-1,4-thiazina…

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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) -0.18 2.77 -71.72 1 7 0 97 299.352 3 ↓
Mid Mid (pH 6-8) -0.18 2.65 -60.8 0 7 -1 95 298.344 3 ↓

Parameters Provided:

ring.id = 78841
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 = 78841 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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