UCSF
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Analogs

22061636
22061636
22061639
22061639

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Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)et (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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) 2.03 7.74 -18.01 2 9 0 133 429.473 8 ↓

Analogs

22061636
22061636
22061639
22061639

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)et (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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) 2.03 8.83 -17.62 2 9 0 133 429.473 8 ↓

Analogs

7484688
7484688

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Popular Name: 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenethyl-acetamide 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a…

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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) 1.92 7.25 -13.47 1 5 0 66 312.369 5 ↓

Analogs

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Popular Name: 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a…

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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) 2.60 7.77 -13.92 1 5 0 66 346.814 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-2-diethylamino-2-phenyl-ethyl (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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 13.49 -47.75 2 6 1 71 440.608 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-2-diethylamino-2-phenyl-ethyl (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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 13.66 -45.59 2 6 1 71 440.608 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-2-diethylamino-2-phenyl-ethyl (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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 12.94 -47.52 2 6 1 71 440.608 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-2-diethylamino-2-phenyl-ethyl (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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 13.33 -41.61 2 6 1 71 440.608 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-2-dimethylamino-2-(3-fluoroph (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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 11.76 -47.75 2 6 1 71 430.544 8 ↓
Hi High (pH 8-9.5) 3.01 10.21 -12.13 1 6 0 70 429.536 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-2-dimethylamino-2-(3-fluoroph (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4…

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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 11.31 -48.85 2 6 1 71 430.544 8 ↓
Hi High (pH 8-9.5) 3.01 8.77 -14.01 1 6 0 70 429.536 8 ↓

Parameters Provided:

ring.id = 87912
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 = 87912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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