UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20892901
20892901

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Popular Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4S)-4-(1,3-benzodioxol-5-yl)-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) 3.11 8.94 -9.47 1 6 0 65 397.431 2 ↓

Analogs

20892897
20892897

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Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4R)-4-(1,3-benzodioxol-5-yl)-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) 3.11 8.98 -8.97 1 6 0 65 397.431 2 ↓

Analogs

20892906
20892906

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Popular Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4S)-4-(1,3-benzodioxol-5-yl)-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) 3.78 9.5 -10.91 1 6 0 65 413.886 2 ↓

Analogs

20892903
20892903

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Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4R)-4-(1,3-benzodioxol-5-yl)-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) 3.78 9.5 -11.11 1 6 0 65 413.886 2 ↓

Analogs

20892913
20892913

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Popular Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4S)-4-(1,3-benzodioxol-5-yl)-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) 3.62 9.39 -9.14 1 6 0 65 413.886 2 ↓

Analogs

20892909
20892909

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Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7 (4R)-4-(1,3-benzodioxol-5-yl)-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) 3.62 9.44 -8.75 1 6 0 65 413.886 2 ↓

Analogs

20892918
20892918
13124811
13124811

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Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin- (4R)-4-(1,3-benzodioxol-5-yl)-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) 3.00 8.22 -10.14 1 7 0 75 409.467 3 ↓

Analogs

20892915
20892915
13124811
13124811

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Popular Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin- (4S)-4-(1,3-benzodioxol-5-yl)-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) 3.00 8.19 -10.55 1 7 0 75 409.467 3 ↓

Analogs

20898683
20898683
13127206
13127206

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Popular Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7- (4R)-4-(1,3-benzodioxol-5-yl)-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) 3.86 10.3 -9.31 1 6 0 65 407.495 3 ↓

Analogs

20898682
20898682
13127206
13127206

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Popular Name: (4S)-4-(1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7- (4S)-4-(1,3-benzodioxol-5-yl)-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) 3.86 10.24 -9.65 1 6 0 65 407.495 3 ↓

Parameters Provided:

ring.id = 77716
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 = 77716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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