UCSF
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Analogs

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Popular Name: (3aR,4R,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (3aR,4R,7aR)-4-methyl-2-(4-phena…

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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) 3.40 11.7 -13.78 0 5 0 64 375.424 5 ↓
Ref Reference (pH 7) 3.40 11.96 -14.76 0 5 0 64 375.424 5 ↓

Analogs

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Popular Name: (3aR,4S,7aR)-4-methyl-2-(4-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (3aR,4S,7aR)-4-methyl-2-(4-phena…

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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) 3.40 11.89 -13.64 0 5 0 64 375.424 5 ↓
Ref Reference (pH 7) 3.40 11.93 -15.07 0 5 0 64 375.424 5 ↓

Analogs

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Popular Name: (3aS,7aR)-2-[4-[2-(4-bromophenyl)-2-oxo-ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (3aS,7aR)-2-[4-[2-(4-bromophenyl…

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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) 4.22 11.97 -14.29 0 5 0 64 440.293 5 ↓

Analogs

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Popular Name: (3aS,7aS)-2-[4-[2-(4-bromophenyl)-2-oxo-ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (3aS,7aS)-2-[4-[2-(4-bromophenyl…

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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) 4.22 11.95 -13.25 0 5 0 64 440.293 5 ↓
Ref Reference (pH 7) 4.22 11.95 -13.22 0 5 0 64 440.293 5 ↓

Analogs

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Popular Name: (3aR,7aR)-2-[4-[2-(4-chlorophenyl)-2-oxo-ethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-d (3aR,7aR)-2-[4-[2-(4-chloropheny…

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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) 4.63 12.49 -14.72 0 5 0 64 409.869 5 ↓
Ref Reference (pH 7) 4.63 12.5 -13.09 0 5 0 64 409.869 5 ↓
Ref Reference (pH 7) 4.63 12.53 -14.58 0 5 0 64 409.869 5 ↓

Analogs

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Popular Name: (3aS,7aR)-5-methyl-2-[4-[(1R)-1-methyl-2-oxo-2-(p-tolyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole (3aS,7aR)-5-methyl-2-[4-[(1R)-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) 4.77 13.07 -14.39 0 5 0 64 403.478 5 ↓
Ref Reference (pH 7) 4.77 13.06 -12.88 0 5 0 64 403.478 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,7aR)-5-methyl-2-[4-[(1S)-1-methyl-2-oxo-2-(p-tolyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole (3aS,7aR)-5-methyl-2-[4-[(1S)-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) 4.77 13.06 -14.53 0 5 0 64 403.478 5 ↓

Parameters Provided:

ring.id = 41872
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 = 41872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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