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Analogs

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Popular Name: (2S,3aS,7aS)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(4,5-dimethyl-1,2…

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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) 1.30 6.61 -42.33 2 4 1 47 221.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(4,5-dimethyl-1,2…

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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) 1.30 6.35 -38.39 2 4 1 47 221.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(4,5-dimethyl-1,2…

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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) 1.30 6.37 -41.34 2 4 1 47 221.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(4,5-dimethyl-1,2…

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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) 1.30 6.27 -40.84 2 4 1 47 221.328 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(4-ethyl-5-methyl…

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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) 1.67 7.47 -41.92 2 4 1 47 235.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(4-ethyl-5-methyl…

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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) 1.67 7.23 -37.3 2 4 1 47 235.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(4-ethyl-5-methyl…

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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) 1.67 7.22 -40.91 2 4 1 47 235.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(4-ethyl-5-methyl…

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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) 1.67 7.13 -39.77 2 4 1 47 235.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(5-methyl-4-propy…

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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) 2.17 8.23 -41.6 2 4 1 47 249.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(5-methyl-4-propy…

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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) 2.17 7.99 -37.03 2 4 1 47 249.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(5-methyl-4-propy…

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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) 2.17 7.98 -40.6 2 4 1 47 249.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(5-methyl-4-propy…

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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) 2.17 7.89 -39.53 2 4 1 47 249.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aS,7aS)-2-(4-isopropyl-5-me…

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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) 2.04 7.6 -39.82 2 4 1 47 249.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aS,7aS)-2-(4-isopropyl-5-me…

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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) 2.04 7.3 -35.67 2 4 1 47 249.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2S,3aR,7aS)-2-(4-isopropyl-5-me…

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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) 2.04 7.37 -38.72 2 4 1 47 249.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-2-(4-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (2R,3aR,7aS)-2-(4-isopropyl-5-me…

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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) 2.04 7.22 -38.01 2 4 1 47 249.382 2 ↓

Parameters Provided:

ring.id = 604262
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 = 604262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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