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Analogs

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Popular Name: (2R,3aR,7aR)-1-(4-chloro-2-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(4-chloro-2-cyano…

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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) 2.98 10.2 -37.42 1 4 0 68 304.777 2 ↓
Mid Mid (pH 6-8) 2.98 10.75 -44.42 0 4 -1 67 303.769 2 ↓

Analogs

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Popular Name: (2R,3aR,7aS)-1-(4-chloro-2-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(4-chloro-2-cyano…

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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) 2.98 9.98 -22.22 1 4 0 68 304.777 2 ↓
Mid Mid (pH 6-8) 2.98 10.32 -55.36 0 4 -1 67 303.769 2 ↓

Analogs

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Popular Name: (2R,3aR,7aR)-1-(3-chloro-2-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(3-chloro-2-cyano…

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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) 2.95 7.39 -38.54 1 4 0 68 304.777 2 ↓
Mid Mid (pH 6-8) 2.95 10.66 -46.35 0 4 -1 67 303.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(3-chloro-2-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(3-chloro-2-cyano…

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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) 2.95 9.87 -22.82 1 4 0 68 304.777 2 ↓
Mid Mid (pH 6-8) 2.95 10.23 -60.21 0 4 -1 67 303.769 2 ↓

Analogs

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Popular Name: (2R,3aR,7aR)-1-(5-chloro-2-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(5-chloro-2-cyano…

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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) 2.98 7.5 -31.48 1 4 0 68 304.777 2 ↓
Mid Mid (pH 6-8) 2.98 10.76 -47.75 0 4 -1 67 303.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(5-chloro-2-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(5-chloro-2-cyano…

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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) 2.98 9.98 -23.82 1 4 0 68 304.777 2 ↓
Mid Mid (pH 6-8) 2.98 10.33 -54.13 0 4 -1 67 303.769 2 ↓

Analogs

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Popular Name: (2R,3aR,7aR)-1-(2-chloro-4-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(2-chloro-4-cyano…

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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) 2.98 10.76 -44.23 0 4 -1 67 303.769 2 ↓
Mid Mid (pH 6-8) 2.98 10.3 -34.9 1 4 0 68 304.777 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(2-chloro-4-cyano-phenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(2-chloro-4-cyano…

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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) 2.98 10.67 -44.39 0 4 -1 67 303.769 2 ↓
Mid Mid (pH 6-8) 2.98 10.11 -24.69 1 4 0 68 304.777 2 ↓

Analogs

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Popular Name: (2R,3aR,7aR)-1-(2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(2-cyanophenyl)-2…

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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) 2.32 6.98 -35.03 1 4 0 68 270.332 2 ↓
Mid Mid (pH 6-8) 2.32 10.24 -49.29 0 4 -1 67 269.324 2 ↓

Analogs

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Popular Name: (2R,3aR,7aR)-1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aR)-1-(2-carbamoylpheny…

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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) 1.39 6.49 -38.68 3 5 0 88 288.347 3 ↓
Mid Mid (pH 6-8) 1.39 7.04 -57.06 2 5 -1 86 287.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic (2R,3aR,7aS)-1-(2-carbamoylpheny…

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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) 1.39 6.18 -26.6 3 5 0 88 288.347 3 ↓
Mid Mid (pH 6-8) 1.39 6.93 -57.78 2 5 -1 86 287.339 3 ↓

Parameters Provided:

ring.id = 28584
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 = 28584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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