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Popular Name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[(5-methyl-1,3,4-oxadiazol-2-y…

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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) -0.05 -0.2 -45.33 2 5 1 65 244.34 6 ↓
Hi High (pH 8-9.5) -0.05 -1.62 -9.31 1 5 0 60 243.332 6 ↓

Analogs

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Popular Name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine 2-[(5-methyl-1,3,4-oxadiazol-2-y…

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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) -0.05 -0.19 -45.45 2 5 1 65 244.34 6 ↓
Hi High (pH 8-9.5) -0.05 -1.53 -8.4 1 5 0 60 243.332 6 ↓

Analogs

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Popular Name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine 2-[(5-methyl-1,3,4-oxadiazol-2-y…

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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) 0.64 0.53 -44.16 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.64 -0.46 -7.61 1 5 0 60 257.359 6 ↓

Analogs

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Popular Name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethanamine 2-[(5-methyl-1,3,4-oxadiazol-2-y…

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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) 0.64 0.24 -43.59 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.64 -0.98 -8.9 1 5 0 60 257.359 6 ↓

Analogs

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Popular Name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethanamine 2-[(5-methyl-1,3,4-oxadiazol-2-y…

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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) 0.64 0.27 -43.86 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.64 -0.97 -8.49 1 5 0 60 257.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethanamine 2-[(5-methyl-1,3,4-oxadiazol-2-y…

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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) 0.64 0.5 -43.81 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.64 -0.73 -8.87 1 5 0 60 257.359 6 ↓

Analogs

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Popular Name: (2S)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-[(5-methyl-1,3,4-oxadiazo…

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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) 0.32 0.78 -44.59 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.32 -0.64 -9.3 1 5 0 60 257.359 6 ↓

Analogs

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Popular Name: (2R)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-[(5-methyl-1,3,4-oxadiazo…

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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) 0.32 0.79 -45.06 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.32 -0.51 -9.23 1 5 0 60 257.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2S)-2-[(5-methyl-1,3,4-oxadiazo…

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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) 0.32 0.8 -45.17 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.32 -0.55 -8.65 1 5 0 60 257.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]propan-1-amine (2R)-2-[(5-methyl-1,3,4-oxadiazo…

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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) 0.32 0.79 -44.7 2 5 1 65 258.367 6 ↓
Hi High (pH 8-9.5) 0.32 -0.42 -8.49 1 5 0 60 257.359 6 ↓

Parameters Provided:

ring.id = 99337
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 = 99337 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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