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Analogs

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Popular Name: (4S)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-2-methyl-1-[(5-methylpyrazi…

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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) 1.43 4.57 -10.67 1 4 0 51 257.337 2 ↓

Analogs

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Popular Name: (4R)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-ol (4R)-2-methyl-1-[(5-methylpyrazi…

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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) 1.43 4.56 -11.23 1 4 0 51 257.337 2 ↓

Analogs

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Popular Name: (4S)-2,6,6-trimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-ol (4S)-2,6,6-trimethyl-1-[(5-methy…

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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 5.51 -8.49 1 4 0 51 285.391 2 ↓

Analogs

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Popular Name: (4R)-2,6,6-trimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-ol (4R)-2,6,6-trimethyl-1-[(5-methy…

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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 5.48 -9.14 1 4 0 51 285.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-ol (4S)-1-[(5-methylpyrazin-2-yl)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) 1.21 4.09 -10.69 1 4 0 51 243.31 2 ↓

Analogs

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Popular Name: (4R)-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-ol (4R)-1-[(5-methylpyrazin-2-yl)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) 1.21 4.23 -10.4 1 4 0 51 243.31 2 ↓

Analogs

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Popular Name: (4S)-6,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-ol (4S)-6,6-dimethyl-1-[(5-methylpy…

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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) 2.10 5 -9.04 1 4 0 51 271.364 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-ol (4R)-6,6-dimethyl-1-[(5-methylpy…

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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) 2.10 5.13 -8.61 1 4 0 51 271.364 2 ↓

Analogs

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Popular Name: (4S)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-2-methyl-1-[(5-methylpyrazi…

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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) -0.27 5.17 -42.53 3 4 1 58 257.361 2 ↓
Hi High (pH 8-9.5) -0.27 4.86 -8.16 2 4 0 57 256.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4R)-2-methyl-1-[(5-methylpyrazi…

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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) -0.27 5.15 -41.54 3 4 1 58 257.361 2 ↓
Hi High (pH 8-9.5) -0.27 4.82 -8.11 2 4 0 57 256.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-amine (4S)-2,6,6-trimethyl-1-[(5-methy…

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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) 0.62 6.04 -43.02 3 4 1 58 285.415 2 ↓
Hi High (pH 8-9.5) 0.62 5.73 -6.9 2 4 0 57 284.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-amine (4R)-2,6,6-trimethyl-1-[(5-methy…

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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) 0.62 6.01 -41.65 3 4 1 58 285.415 2 ↓
Hi High (pH 8-9.5) 0.62 5.7 -8.08 2 4 0 57 284.407 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(5-methylpyrazin-2-yl)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) -0.49 4.68 -41.79 3 4 1 58 243.334 2 ↓
Hi High (pH 8-9.5) -0.49 4.37 -8.4 2 4 0 57 242.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(5-methylpyrazin-2-yl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4R)-1-[(5-methylpyrazin-2-yl)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) -0.49 4.81 -42.4 3 4 1 58 243.334 2 ↓
Hi High (pH 8-9.5) -0.49 4.49 -7.94 2 4 0 57 242.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-amine (4S)-6,6-dimethyl-1-[(5-methylpy…

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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) 0.40 5.54 -42.18 3 4 1 58 271.388 2 ↓
Hi High (pH 8-9.5) 0.40 5.22 -6.85 2 4 0 57 270.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,6-dimethyl-1-[(5-methylpyrazin-2-yl)methyl]-5,7-dihydro-4H-indol-4-amine (4R)-6,6-dimethyl-1-[(5-methylpy…

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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) 0.40 5.67 -42.56 3 4 1 58 271.388 2 ↓
Hi High (pH 8-9.5) 0.40 5.36 -7.66 2 4 0 57 270.38 2 ↓

Parameters Provided:

ring.id = 210441
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 = 210441 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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