UCSF
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Analogs

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

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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) 0.79 2.16 -52.56 2 5 1 65 198.246 4 ↓
Hi High (pH 8-9.5) 0.79 0.72 -12.01 1 5 0 60 197.238 4 ↓

Analogs

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

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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) 0.79 2.16 -50.63 2 5 1 65 198.246 4 ↓
Hi High (pH 8-9.5) 0.79 0.81 -9.59 1 5 0 60 197.238 4 ↓

Analogs

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Popular Name: (1S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(4-methyl-1,2,5-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) 1.12 2.88 -47.43 2 5 1 65 212.273 4 ↓
Hi High (pH 8-9.5) 1.12 1.88 -8.79 1 5 0 60 211.265 4 ↓

Analogs

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Popular Name: (1R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(4-methyl-1,2,5-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) 1.12 2.59 -50.44 2 5 1 65 212.273 4 ↓
Hi High (pH 8-9.5) 1.12 1.36 -11.45 1 5 0 60 211.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(4-methyl-1,2,5-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) 1.12 2.62 -47.91 2 5 1 65 212.273 4 ↓
Hi High (pH 8-9.5) 1.12 1.37 -10.12 1 5 0 60 211.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(4-methyl-1,2,5-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) 1.12 2.85 -50.74 2 5 1 65 212.273 4 ↓
Hi High (pH 8-9.5) 1.12 1.61 -12.07 1 5 0 60 211.265 4 ↓

Parameters Provided:

ring.id = 460079
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 = 460079 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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