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Analogs

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Popular Name: (3R)-3-methyl-4-[[(2S)-pyrrolidin-2-yl]methyl]thiomorpholine (3R)-3-methyl-4-[[(2S)-pyrrolidi…

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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) 1.23 4.26 -36.14 2 2 1 20 201.359 2 ↓
Lo Low (pH 4.5-6) 1.23 6.15 -107.25 3 2 2 21 202.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-4-[[(2S)-pyrrolidin-2-yl]methyl]thiomorpholine (3S)-3-methyl-4-[[(2S)-pyrrolidi…

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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) 1.23 4.25 -36.69 2 2 1 20 201.359 2 ↓
Lo Low (pH 4.5-6) 1.23 6 -113.69 3 2 2 21 202.367 2 ↓

Analogs

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Popular Name: (3R)-4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-3-methyl-thiomorpholine (3R)-4-[[(2S,4S)-4-methoxypyrrol…

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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) 0.94 3.24 -38.59 2 3 1 29 231.385 3 ↓
Hi High (pH 8-9.5) 0.94 4.9 -34.86 2 3 1 26 231.385 3 ↓
Hi High (pH 8-9.5) 0.94 2.87 -2.64 1 3 0 24 230.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-3-methyl-thiomorpholine (3S)-4-[[(2S,4S)-4-methoxypyrrol…

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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) 0.94 3.17 -39.42 2 3 1 29 231.385 3 ↓
Hi High (pH 8-9.5) 0.94 3.83 -33.5 2 3 1 26 231.385 3 ↓
Hi High (pH 8-9.5) 0.94 1.62 -3.32 1 3 0 24 230.377 3 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-4-[[(2S)-pyrrolidin-2-yl]methyl]thiomorpholine (2S,6R)-2,6-dimethyl-4-[[(2S)-py…

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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) 1.63 5.16 -36.9 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.63 6.92 -118.32 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-4-[[(2S)-pyrrolidin-2-yl]methyl]thiomorpholine (2S,6S)-2,6-dimethyl-4-[[(2S)-py…

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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) 1.63 5.64 -37.69 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.63 6.97 -116.66 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-4-[[(2S)-pyrrolidin-2-yl]methyl]thiomorpholine (2R,6R)-2,6-dimethyl-4-[[(2S)-py…

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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) 1.63 5.63 -37.71 2 2 1 20 215.386 2 ↓
Lo Low (pH 4.5-6) 1.63 6.98 -116.76 3 2 2 21 216.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-2,6-dimethyl-thiomorpholine (2S,6R)-4-[[(2S,4S)-4-methoxypyr…

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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) 1.33 4.14 -39.62 2 3 1 29 245.412 3 ↓
Hi High (pH 8-9.5) 1.33 2.57 -3.49 1 3 0 24 244.404 3 ↓
Hi High (pH 8-9.5) 1.33 4.82 -35.15 2 3 1 26 245.412 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-2,6-dimethyl-thiomorpholine (2S,6S)-4-[[(2S,4S)-4-methoxypyr…

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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) 1.33 4.49 -40.5 2 3 1 29 245.412 3 ↓
Hi High (pH 8-9.5) 1.33 4.81 -34.57 2 3 1 26 245.412 3 ↓
Hi High (pH 8-9.5) 1.33 2.93 -3.31 1 3 0 24 244.404 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-2,6-dimethyl-thiomorpholine (2R,6R)-4-[[(2S,4S)-4-methoxypyr…

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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) 1.33 4.5 -40.79 2 3 1 29 245.412 3 ↓
Hi High (pH 8-9.5) 1.33 4.83 -34.56 2 3 1 26 245.412 3 ↓
Hi High (pH 8-9.5) 1.33 2.93 -3.3 1 3 0 24 244.404 3 ↓

Parameters Provided:

ring.id = 445333
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 = 445333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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