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Analogs

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Popular Name: (3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic (3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3…

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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) 1.71 6.21 -46.83 0 3 -1 57 207.249 2 ↓

Analogs

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Popular Name: (3aR,6S,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic (3aR,6S,7aR)-6-ethyl-1-oxo-2,3,3…

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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) 1.71 6.22 -48.13 0 3 -1 57 207.249 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic (3aR,6R,7aS)-6-ethyl-1-oxo-2,3,3…

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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) 1.71 6.31 -46.33 0 3 -1 57 207.249 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6S,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carboxylic (3aR,6S,7aS)-6-ethyl-1-oxo-2,3,3…

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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) 1.71 6.25 -46.36 0 3 -1 57 207.249 2 ↓

Analogs

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Popular Name: (2S)-2-[[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methyl-butanoi (2S)-2-[[(3aR,6R,7aR)-6-ethyl-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) 0.47 7.63 -54.17 1 5 -1 86 306.382 5 ↓

Analogs

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Popular Name: (2S)-2-[[(3aR,6S,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methyl-butanoi (2S)-2-[[(3aR,6S,7aR)-6-ethyl-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) 0.47 7.45 -53.3 1 5 -1 86 306.382 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3aR,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methyl-butanoi (2S)-2-[[(3aR,6R,7aS)-6-ethyl-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) 0.47 7.25 -52.91 1 5 -1 86 306.382 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(3aR,6S,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-3-methyl-butanoi (2S)-2-[[(3aR,6S,7aS)-6-ethyl-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) 0.47 7.24 -43.74 1 5 -1 86 306.382 5 ↓

Analogs

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Popular Name: (1R,2S)-1-[[(3aR,6R,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclo (1R,2S)-1-[[(3aR,6R,7aR)-6-ethyl…

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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) 2.36 8.69 -61.24 1 5 -1 86 318.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[[(3aR,6S,7aR)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclo (1R,2S)-1-[[(3aR,6S,7aR)-6-ethyl…

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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) 2.36 8.01 -57.49 1 5 -1 86 318.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[[(3aR,6R,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclo (1R,2S)-1-[[(3aR,6R,7aS)-6-ethyl…

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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) 2.36 8.69 -58.92 1 5 -1 86 318.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[[(3aR,6S,7aS)-6-ethyl-1-oxo-2,3,3a,6,7,7a-hexahydroindene-4-carbonyl]amino]-2-ethyl-cyclo (1R,2S)-1-[[(3aR,6S,7aS)-6-ethyl…

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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) 2.36 8.65 -59.27 1 5 -1 86 318.393 5 ↓

Parameters Provided:

ring.id = 136418
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 = 136418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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