UCSF
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Analogs

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Popular Name: 4-(5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-yl)-1,2,4-triazole-3-carbonitrile 4-(5,6,7,8-tetrahydrobenzothioph…

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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) 1.68 9.47 -8.86 0 6 0 80 282.332 1 ↓

Analogs

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Popular Name: (7R)-7-methyl-4-[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]p (7R)-7-methyl-4-[3-[(S)-methylsu…

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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) 1.62 8.22 -13.83 0 6 0 74 333.442 2 ↓

Analogs

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Popular Name: (7S)-7-methyl-4-[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]p (7S)-7-methyl-4-[3-[(S)-methylsu…

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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) 1.62 8 -13.05 0 6 0 74 333.442 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-4-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]p (7R)-7-methyl-4-[3-[(R)-methylsu…

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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) 1.62 8.11 -16.51 0 6 0 74 333.442 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-4-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]p (7S)-7-methyl-4-[3-[(R)-methylsu…

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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) 1.62 8.13 -16.12 0 6 0 74 333.442 2 ↓

Analogs

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Popular Name: 2-methyl-4-[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimi 2-methyl-4-[3-[(S)-methylsulfiny…

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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 7.62 -14.77 0 6 0 74 333.442 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimi 2-methyl-4-[3-[(R)-methylsulfiny…

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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 7.48 -16.5 0 6 0 74 333.442 2 ↓

Parameters Provided:

ring.id = 237944
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 = 237944 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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