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

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 3-(piperazin-1-ylmethyl)-1-benzothiophene-2-carboxylate dihydrochloride ethyl 3-(piperazin-1-ylmethyl)-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) 2.38 6.18 -42.62 2 4 1 46 305.423 5 ↓
Hi High (pH 8-9.5) 2.38 4.84 -6.76 1 4 0 42 304.415 5 ↓

Analogs

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Popular Name: N-methyl-1-[3-[(4-methylpiperazin-1-yl)methyl]benzothiophen-2-yl]methanamine N-methyl-1-[3-[(4-methylpiperazi…

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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) 2.33 6.8 -99.29 3 3 2 24 291.464 4 ↓
Hi High (pH 8-9.5) 2.33 2.99 -4.13 1 3 0 19 289.448 4 ↓
Mid Mid (pH 6-8) 2.33 4.43 -41.74 2 3 1 23 290.456 4 ↓

Analogs

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Popular Name: N-[[3-[(4-methylpiperazin-1-yl)methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[(4-methylpiperazin-1-yl)m…

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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) 2.70 7.67 -99.15 3 3 2 24 305.491 5 ↓
Hi High (pH 8-9.5) 2.70 3.92 -3.92 1 3 0 19 303.475 5 ↓
Mid Mid (pH 6-8) 2.70 5.3 -40.47 2 3 1 23 304.483 5 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-[(4-methylpiperazi…

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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) 2.44 6.78 -90 3 3 2 24 309.454 4 ↓
Hi High (pH 8-9.5) 2.44 2.96 -4.94 1 3 0 19 307.438 4 ↓
Mid Mid (pH 6-8) 2.44 4.41 -42.99 2 3 1 23 308.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzothiophen-2-yl]methanamine [4-fluoro-3-[(4-methylpiperazin-…

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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) 2.07 4.9 -99.11 4 3 2 35 295.427 3 ↓
Hi High (pH 8-9.5) 2.07 2.13 -5.1 2 3 0 32 293.411 3 ↓
Mid Mid (pH 6-8) 2.07 2.53 -46.42 3 3 1 34 294.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-methylpiperazin-1-yl)methyl]benzothiophen-2-yl]methanamine [3-[(4-methylpiperazin-1-yl)meth…

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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) 1.95 4.94 -105.23 4 3 2 35 277.437 3 ↓
Hi High (pH 8-9.5) 1.95 2.16 -4.47 2 3 0 32 275.421 3 ↓
Mid Mid (pH 6-8) 1.95 5.22 -120.31 4 3 2 35 277.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-propylpiperazin-1-yl)methyl]benzothiophen-2-yl]methanamine [3-[(4-propylpiperazin-1-yl)meth…

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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 6.36 -106.19 4 3 2 35 305.491 5 ↓
Hi High (pH 8-9.5) 2.83 5.96 -38.59 3 3 1 34 304.483 5 ↓
Hi High (pH 8-9.5) 2.83 3.69 -4.66 2 3 0 32 303.475 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(4-isopropylpiperazin-1-yl)methyl]benzothiophen-2-yl]methanamine [3-[(4-isopropylpiperazin-1-yl)m…

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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 6.13 -103.81 4 3 2 35 305.491 4 ↓
Mid Mid (pH 6-8) 2.62 6.56 -121.7 4 3 2 35 305.491 4 ↓

Analogs

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Popular Name: (2S,6R)-1-(benzothiophen-3-ylmethyl)-2,6-dimethyl-piperazine (2S,6R)-1-(benzothiophen-3-ylmet…

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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) 2.59 6.4 -41.92 2 2 1 20 261.414 2 ↓
Hi High (pH 8-9.5) 2.59 5.03 -3.58 1 2 0 15 260.406 2 ↓

Analogs

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Popular Name: (2S,6S)-1-(benzothiophen-3-ylmethyl)-2,6-dimethyl-piperazine (2S,6S)-1-(benzothiophen-3-ylmet…

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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) 2.59 6.03 -40.21 2 2 1 20 261.414 2 ↓
Hi High (pH 8-9.5) 2.59 4.85 -3.53 1 2 0 15 260.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-(benzothiophen-3-ylmethyl)-2,6-dimethyl-piperazine (2R,6R)-1-(benzothiophen-3-ylmet…

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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) 2.59 5.67 -41.17 2 2 1 20 261.414 2 ↓
Hi High (pH 8-9.5) 2.59 4.34 -4 1 2 0 15 260.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzothiophene-2-carboxylic 4-fluoro-3-[(4-methylpiperazin-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) 2.46 7.43 -52.52 1 4 0 48 308.378 3 ↓
Mid Mid (pH 6-8) 2.46 7.33 -33.4 1 4 0 48 308.378 3 ↓
Mid Mid (pH 6-8) 2.46 5.07 -51.87 0 4 -1 47 307.37 3 ↓

Analogs

42771242
42771242

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-ethylpiperazin-1-yl)methyl]benzothiophene-2-carboxylic 3-[(4-ethylpiperazin-1-yl)methyl…

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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) 2.72 8.12 -41.37 1 4 0 48 304.415 4 ↓
Hi High (pH 8-9.5) 2.72 5.85 -52.01 0 4 -1 47 303.407 4 ↓
Mid Mid (pH 6-8) 2.72 8.11 -52.9 1 4 0 48 304.415 4 ↓

Parameters Provided:

ring.id = 75928
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 = 75928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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