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Analogs

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

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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) 2.15 6.92 -10.82 0 5 0 40 351.497 5 ↓

Analogs

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

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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) 2.15 7.13 -12.96 0 5 0 40 351.497 5 ↓

Analogs

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

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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) 2.15 5.45 -12.3 0 5 0 40 351.497 5 ↓

Analogs

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

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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) 2.15 7.15 -11.67 0 5 0 40 351.497 5 ↓

Analogs

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

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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) 3.05 11.2 -97.35 2 5 2 36 366.556 6 ↓
Mid Mid (pH 6-8) 3.05 11.43 -36.34 1 5 1 35 365.548 6 ↓
Mid Mid (pH 6-8) 3.05 9.45 -11.92 0 5 0 34 364.54 6 ↓

Analogs

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

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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) 3.05 10.52 -97.71 2 5 2 36 366.556 6 ↓
Mid Mid (pH 6-8) 3.05 7.99 -11.67 0 5 0 34 364.54 6 ↓
Mid Mid (pH 6-8) 3.05 10.42 -34.54 1 5 1 35 365.548 6 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 5-(dimethylamino)-3-[[(2R)-2-phe…

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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) 2.62 9.01 -8.87 0 4 0 24 320.487 4 ↓
Mid Mid (pH 6-8) 2.62 10.89 -31.27 1 4 1 26 321.495 4 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 5-(dimethylamino)-3-[[(2S)-2-phe…

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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) 2.62 9.14 -10.4 0 4 0 24 320.487 4 ↓
Mid Mid (pH 6-8) 2.62 11.18 -33.89 1 4 1 26 321.495 4 ↓

Analogs

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Popular Name: 3-[[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[(2R)-2-(2-chlorophenyl)pyrro…

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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) 3.25 9.76 -8.34 0 4 0 24 354.932 4 ↓
Lo Low (pH 4.5-6) 3.25 9.83 -30.32 1 4 1 26 355.94 4 ↓
Lo Low (pH 4.5-6) 3.25 11.33 -30.05 1 4 1 26 355.94 4 ↓

Analogs

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Popular Name: 3-[[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[(2S)-2-(2-chlorophenyl)pyrro…

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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) 3.25 9.98 -8.96 0 4 0 24 354.932 4 ↓
Lo Low (pH 4.5-6) 3.25 11.6 -31.44 1 4 1 26 355.94 4 ↓
Lo Low (pH 4.5-6) 3.25 10.06 -34.04 1 4 1 26 355.94 4 ↓

Analogs

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Popular Name: 3-[[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[(2R)-2-(3-bromophenyl)pyrrol…

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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) 3.40 9.59 -8.35 0 4 0 24 399.383 4 ↓
Lo Low (pH 4.5-6) 3.40 11.5 -34.2 1 4 1 26 400.391 4 ↓
Lo Low (pH 4.5-6) 3.40 9.74 -30.83 1 4 1 26 400.391 4 ↓

Analogs

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Popular Name: 3-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-(dimethylamino)-1,3,4-thiadiazole-2-thione 3-[[(2S)-2-(3-bromophenyl)pyrrol…

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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) 3.40 9.72 -9.9 0 4 0 24 399.383 4 ↓
Lo Low (pH 4.5-6) 3.40 11.79 -36.35 1 4 1 26 400.391 4 ↓
Lo Low (pH 4.5-6) 3.40 9.88 -35.43 1 4 1 26 400.391 4 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 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) 2.62 8.68 -9.29 0 5 0 34 350.513 5 ↓
Mid Mid (pH 6-8) 2.62 10.28 -29.17 1 5 1 35 351.521 5 ↓

Analogs

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Popular Name: 5-(dimethylamino)-3-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-thione 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) 2.62 8.9 -10.49 0 5 0 34 350.513 5 ↓
Mid Mid (pH 6-8) 2.62 10.57 -31.11 1 5 1 35 351.521 5 ↓

Parameters Provided:

ring.id = 128834
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 = 128834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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