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Popular Name: 5-ethoxy-3-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 5-ethoxy-3-[[(2S)-2-[(2-methoxyp…

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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) 3.16 5.82 -4.51 0 5 0 40 365.524 7 ↓
Mid Mid (pH 6-8) 3.16 8.47 -31.3 1 5 1 41 366.532 7 ↓

Analogs

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Popular Name: 3-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 3-[[(2S)-2-[(2-methoxyphenyl)met…

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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) 2.61 6.79 -7.91 0 4 0 30 321.471 5 ↓
Mid Mid (pH 6-8) 2.61 9.39 -34.09 1 4 1 31 322.479 5 ↓

Analogs

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Popular Name: 5-(2-methoxyethylamino)-3-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazol 5-(2-methoxyethylamino)-3-[[(2R)…

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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) 2.57 9.13 -98.93 3 6 2 54 396.582 9 ↓
Mid Mid (pH 6-8) 2.57 9.2 -30.33 2 6 1 53 395.574 9 ↓
Mid Mid (pH 6-8) 2.57 6.84 -9.91 1 6 0 52 394.566 9 ↓

Analogs

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Popular Name: 3-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[(2R)-2-benzylpyrrolidin-1-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) 2.83 11.8 -89.68 2 4 2 27 336.53 5 ↓
Mid Mid (pH 6-8) 2.83 11.67 -30.94 1 4 1 26 335.522 5 ↓
Mid Mid (pH 6-8) 2.83 9.87 -7.89 0 4 0 24 334.514 5 ↓

Analogs

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Popular Name: 3-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[(2S)-2-benzylpyrrolidin-1-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) 2.83 11.69 -94.71 2 4 2 27 336.53 5 ↓
Mid Mid (pH 6-8) 2.83 11.59 -32.32 1 4 1 26 335.522 5 ↓
Mid Mid (pH 6-8) 2.83 10 -8.65 0 4 0 24 334.514 5 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-th 5-(dimethylamino)-3-[[(2R)-2-[(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) 2.83 10.67 -99.98 2 5 2 36 366.556 6 ↓
Mid Mid (pH 6-8) 2.83 10.6 -33.71 1 5 1 35 365.548 6 ↓
Mid Mid (pH 6-8) 2.83 8.16 -12.13 0 5 0 34 364.54 6 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-th 5-(dimethylamino)-3-[[(2S)-2-[(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) 2.83 10.7 -101.29 2 5 2 36 366.556 6 ↓
Mid Mid (pH 6-8) 2.83 8.31 -10.2 0 5 0 34 364.54 6 ↓
Mid Mid (pH 6-8) 2.83 10.58 -33.71 1 5 1 35 365.548 6 ↓

Analogs

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Popular Name: 5-ethoxy-3-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 5-ethoxy-3-[[(2R)-2-[(2-methoxyp…

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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) 3.16 5.52 -8.36 0 5 0 40 365.524 7 ↓
Mid Mid (pH 6-8) 3.16 8.11 -34.55 1 5 1 41 366.532 7 ↓

Analogs

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Popular Name: 3-[[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 3-[[(2R)-2-[(2-methoxyphenyl)met…

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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) 2.61 6.34 -13.47 0 4 0 30 321.471 5 ↓
Mid Mid (pH 6-8) 2.61 8.79 -38.01 1 4 1 31 322.479 5 ↓

Analogs

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Popular Name: 5-(2-methoxyethylamino)-3-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazol 5-(2-methoxyethylamino)-3-[[(2S)…

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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) 2.57 8.91 -103.25 3 6 2 54 396.582 9 ↓
Mid Mid (pH 6-8) 2.57 6.53 -10.03 1 6 0 52 394.566 9 ↓
Mid Mid (pH 6-8) 2.57 8.78 -33.96 2 6 1 53 395.574 9 ↓

Parameters Provided:

ring.id = 188792
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 = 188792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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