UCSF
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Analogs

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Popular Name: (4aS,8R,8aR)-8-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8R,8aR)-8-methyl-1-(1-methy…

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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) 2.04 4.67 -11.25 0 5 0 55 297.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8S,8aR)-8-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8S,8aR)-8-methyl-1-(1-methy…

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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) 2.04 4.9 -10.3 0 5 0 55 297.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8R,8aR)-8-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8R,8aR)-8-methyl-1-(1-methy…

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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) 2.04 4.86 -9.19 0 5 0 55 297.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8S,8aR)-8-methyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8S,8aR)-8-methyl-1-(1-methy…

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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) 2.04 4.65 -10.43 0 5 0 55 297.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8R,8aR)-8-methyl-1-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8R,8aR)-8-methyl-1-(1H-pyra…

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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) 1.97 3.36 -9.81 1 5 0 66 283.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8S,8aR)-8-methyl-1-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8S,8aR)-8-methyl-1-(1H-pyra…

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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) 1.97 3.6 -9.72 1 5 0 66 283.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8R,8aR)-8-methyl-1-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8R,8aR)-8-methyl-1-(1H-pyra…

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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) 1.97 3.56 -8.44 1 5 0 66 283.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8S,8aR)-8-methyl-1-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8S,8aR)-8-methyl-1-(1H-pyra…

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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) 1.97 3.35 -9.41 1 5 0 66 283.397 2 ↓

Analogs

37840348
37840348
37840739
37840739
37840740
37840740

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,4aR,8aS)-4-methyl-1-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4R,4aR,8aS)-4-methyl-1-(1H-pyra…

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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) 2.21 3.3 -9.44 1 5 0 66 283.397 2 ↓

Analogs

37840739
37840739
37840740
37840740
37840347
37840347

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,8aS)-4-methyl-1-(1H-pyrazol-4-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4S,4aR,8aS)-4-methyl-1-(1H-pyra…

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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) 2.21 3.53 -9.51 1 5 0 66 283.397 2 ↓

Analogs

36170393
36170393
36170392
36170392
35149022
35149022
12433237
12433237

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,8aS)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quin (4S,4aR,8aS)-1-[(3,5-dimethyl-1H…

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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) 2.65 4.9 -9.52 1 5 0 66 311.451 2 ↓

Analogs

36170393
36170393
36170392
36170392
35149022
35149022
12433237
12433237

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,4aR,8aS)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quin (4R,4aR,8aS)-1-[(3,5-dimethyl-1H…

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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) 2.65 4.67 -9.4 1 5 0 66 311.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,4aR,8aS)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin (4S,4aR,8aS)-4-methyl-1-[(5-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) 2.43 3.71 -9.24 1 5 0 66 297.424 2 ↓

Analogs

35175234
35175234
35175232
35175232
35175229
35175229
35175226
35175226

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,4aR,8aS)-4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin (4R,4aR,8aS)-4-methyl-1-[(5-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) 2.43 3.48 -9.24 1 5 0 66 297.424 2 ↓

Parameters Provided:

ring.id = 393555
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 = 393555 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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