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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-methyl-pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 1.82 4.53 -37.38 3 2 1 31 233.36 1 ↓
Hi High (pH 8-9.5) 1.82 4.32 -3.06 2 2 0 29 232.352 1 ↓
Lo Low (pH 4.5-6) 1.82 6.43 -110.94 4 2 2 32 234.368 1 ↓

Analogs

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Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-methyl-pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 1.82 4.48 -46.52 3 2 1 31 233.36 1 ↓
Hi High (pH 8-9.5) 1.82 4.17 -4 2 2 0 29 232.352 1 ↓
Lo Low (pH 4.5-6) 1.82 5.9 -36.43 3 2 1 30 233.36 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-ethyl-pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 2.19 5.38 -37.62 3 2 1 31 247.387 2 ↓
Hi High (pH 8-9.5) 2.19 5.1 -3.14 2 2 0 29 246.379 2 ↓
Lo Low (pH 4.5-6) 2.19 7.16 -110.84 4 2 2 32 248.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-ethyl-pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 2.19 5.29 -46.87 3 2 1 31 247.387 2 ↓
Hi High (pH 8-9.5) 2.19 4.92 -3.52 2 2 0 29 246.379 2 ↓
Lo Low (pH 4.5-6) 2.19 6.89 -118.62 4 2 2 32 248.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-propyl-pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 2.69 6.12 -37.78 3 2 1 31 261.414 3 ↓
Hi High (pH 8-9.5) 2.69 5.86 -3.05 2 2 0 29 260.406 3 ↓
Lo Low (pH 4.5-6) 2.69 7.9 -112.64 4 2 2 32 262.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-propyl-pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 2.69 6.03 -47.04 3 2 1 31 261.414 3 ↓
Hi High (pH 8-9.5) 2.69 5.67 -3.36 2 2 0 29 260.406 3 ↓
Lo Low (pH 4.5-6) 2.69 7.65 -120.24 4 2 2 32 262.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 2.49 5.73 -37.57 3 2 1 31 261.414 2 ↓
Hi High (pH 8-9.5) 2.49 5.45 -2.87 2 2 0 29 260.406 2 ↓
Lo Low (pH 4.5-6) 2.49 7.48 -110.1 4 2 2 32 262.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-isopropyl-pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 2.49 5.8 -46.78 3 2 1 31 261.414 2 ↓
Hi High (pH 8-9.5) 2.49 5.23 -3.25 2 2 0 29 260.406 2 ↓
Lo Low (pH 4.5-6) 2.49 7.4 -117.08 4 2 2 32 262.422 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-tert-butyl-pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 3.00 6.17 -38.98 3 2 1 31 275.441 2 ↓
Hi High (pH 8-9.5) 3.00 5.97 -3.41 2 2 0 29 274.433 2 ↓
Mid Mid (pH 6-8) 3.00 7.71 -107.47 4 2 2 32 276.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-tert-butyl-pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 3.00 5.82 -48.96 3 2 1 31 275.441 2 ↓
Hi High (pH 8-9.5) 3.00 5.52 -3.24 2 2 0 29 274.433 2 ↓
Mid Mid (pH 6-8) 3.00 7.51 -118.87 4 2 2 32 276.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-isobutyl-pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 2.94 7.06 -38.12 3 2 1 31 275.441 3 ↓
Hi High (pH 8-9.5) 2.94 6.79 -2.75 2 2 0 29 274.433 3 ↓
Lo Low (pH 4.5-6) 2.94 8.58 -113.04 4 2 2 32 276.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-isobutyl-pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 2.94 7.01 -47.26 3 2 1 31 275.441 3 ↓
Hi High (pH 8-9.5) 2.94 6.58 -3.24 2 2 0 29 274.433 3 ↓
Lo Low (pH 4.5-6) 2.94 8.26 -120.42 4 2 2 32 276.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-1…

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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) 1.80 4.45 -38.85 3 3 1 40 277.413 4 ↓
Hi High (pH 8-9.5) 1.80 4.18 -4.92 2 3 0 38 276.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-(2-methoxyethyl)pyrrolidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-1…

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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) 1.80 4.37 -49.79 3 3 1 40 277.413 4 ↓
Hi High (pH 8-9.5) 1.80 3.99 -5.08 2 3 0 38 276.405 4 ↓

Parameters Provided:

ring.id = 462242
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 = 462242 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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