UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4166114
4166114

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Popular Name: (3R,3aR,6aS)-2-(4-chlorophenyl)-5-isopropyl-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-di (3R,3aR,6aS)-2-(4-chlorophenyl)-…

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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) 3.68 10.02 -9.02 0 5 0 50 370.836 3 ↓
Ref Reference (pH 7) 3.68 9.91 -6.76 0 5 0 50 370.836 3 ↓

Analogs

12017354
12017354
18191026
18191026
4294070
4294070

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Popular Name: (3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-5-isopropyl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4 (3R,3aR,6aR)-3-(2,4-dimethoxyphe…

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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) 3.05 9.46 -9.13 0 7 0 68 396.443 5 ↓
Ref Reference (pH 7) 3.05 7.88 -7.9 0 7 0 68 396.443 5 ↓

Analogs

18191026
18191026
4294070
4294070

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Popular Name: (3R,3aS,6aR)-5-butyl-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3R,3aS,6aR)-5-butyl-3-(2,4-dime…

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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) 3.81 8.87 -7.77 0 7 0 68 410.47 7 ↓

Analogs

17949347
17949347

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Popular Name: BRD-A11256475-001-01-6 BRD-A11256475-001-01-6

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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) 3.74 9.22 -8.37 0 6 0 59 400.862 4 ↓

Analogs

4301686
4301686

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Popular Name: (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4 (3R,3aS,6aR)-5-butyl-2-(4-chloro…

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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) 4.38 11.79 -12.08 0 8 0 96 429.86 6 ↓

Analogs

18033746
18033746

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-5-isopropyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]i (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 3.73 8.41 -7.3 0 7 0 68 430.888 5 ↓
Ref Reference (pH 7) 3.73 9.99 -8.96 0 7 0 68 430.888 5 ↓

Analogs

8741671
8741671

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Popular Name: (3R,3aS,6aR)-5-butyl-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3R,3aS,6aR)-5-butyl-2-(4-chloro…

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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) 5.73 11.65 -5.31 0 5 0 50 453.753 5 ↓

Analogs

4279911
4279911

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Popular Name: (3R,3aS,6aR)-5-butyl-3-(4-methoxyphenyl)-2-(o-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-di (3R,3aS,6aR)-5-butyl-3-(4-methox…

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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) 4.23 10.59 -8.61 0 6 0 59 394.471 6 ↓
Ref Reference (pH 7) 4.23 10.73 -10.36 0 6 0 59 394.471 6 ↓

Analogs

4171772
4171772
11907974
11907974
18208855
18208855

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Popular Name: 3-(4-chlorophenyl)-2-(4-dimethylaminophenyl)-7-isopropyl-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dio 3-(4-chlorophenyl)-2-(4-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) 3.79 10.32 -7.42 0 6 0 53 413.905 4 ↓
Ref Reference (pH 7) 3.79 10.41 -9.75 0 6 0 53 413.905 4 ↓
Mid Mid (pH 6-8) 3.79 11.09 -19.27 1 6 0 54 414.913 4 ↓

Analogs

11907974
11907974
18208855
18208855
4171771
4171771

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Popular Name: 3-(4-chlorophenyl)-2-(4-dimethylaminophenyl)-7-isopropyl-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dio 3-(4-chlorophenyl)-2-(4-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) 3.79 10.26 -7.23 0 6 0 53 413.905 4 ↓
Ref Reference (pH 7) 3.79 10.27 -7.89 0 6 0 53 413.905 4 ↓
Mid Mid (pH 6-8) 3.79 11.06 -19.33 1 6 0 54 414.913 4 ↓

Analogs

4171777
4171777
4171868
4171868
17991378
17991378
4166114
4166114

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Popular Name: 7-(4-chlorophenyl)-3-isopropyl-8-(p-tolyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 7-(4-chlorophenyl)-3-isopropyl-8…

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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) 4.13 10.79 -6.69 0 5 0 50 384.863 3 ↓

Analogs

4171868
4171868
4171869
4171869
4279657
4279657
17991378
17991378
4166114
4166114

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-chlorophenyl)-3-isopropyl-8-(p-tolyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 7-(4-chlorophenyl)-3-isopropyl-8…

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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) 4.13 10.9 -5.53 0 5 0 50 384.863 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-chlorophenyl)-7-(p-tolyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 8-(4-chlorophenyl)-7-(p-tolyl)-6…

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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) 3.21 -1.32 -6.89 1 5 0 58 342.782 2 ↓

Analogs

4171869
4171869
4279657
4279657
4279913
4279913
4279915
4279915
18208074
18208074

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Popular Name: 3-(4-chlorophenyl)-7-methyl-2-phenyl-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione 3-(4-chlorophenyl)-7-methyl-2-ph…

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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) 3.01 8.36 -7.37 0 5 0 50 342.782 2 ↓
Ref Reference (pH 7) 3.01 8.55 -9.86 0 5 0 50 342.782 2 ↓

Analogs

4279657
4279657
18208074
18208074
4171868
4171868

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-7-methyl-2-phenyl-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione 3-(4-chlorophenyl)-7-methyl-2-ph…

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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) 3.01 8.33 -7.01 0 5 0 50 342.782 2 ↓
Ref Reference (pH 7) 3.01 8.35 -7.8 0 5 0 50 342.782 2 ↓

Parameters Provided:

ring.id = 42204
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 = 42204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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