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Analogs

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Popular Name: (4R)-N-[(1S)-1-(imidazol-1-ylmethyl)-2,2-dimethyl-propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-(imidazol-1-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) 2.56 11.45 -104.81 3 3 2 36 305.491 5 ↓
Hi High (pH 8-9.5) 2.56 10.21 -6.43 1 3 0 30 303.475 5 ↓
Mid Mid (pH 6-8) 2.56 10.94 -40.34 2 3 1 34 304.483 5 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(imidazol-1-ylmethyl)-2,2-dimethyl-propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-(imidazol-1-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) 2.56 10.7 -106.69 3 3 2 36 305.491 5 ↓
Hi High (pH 8-9.5) 2.56 8.75 -5.13 1 3 0 30 303.475 5 ↓
Mid Mid (pH 6-8) 2.56 10.18 -39.66 2 3 1 34 304.483 5 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-1-(imidazol-1-ylmethyl)-2,2-dimethyl-propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-(imidazol-1-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) 2.56 10.92 -103.21 3 3 2 36 305.491 5 ↓
Hi High (pH 8-9.5) 2.56 9.53 -7.09 1 3 0 30 303.475 5 ↓
Mid Mid (pH 6-8) 2.56 10.4 -41.03 2 3 1 34 304.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(imidazol-1-ylmethyl)-2,2-dimethyl-propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-(imidazol-1-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) 2.56 11.18 -104.67 3 3 2 36 305.491 5 ↓
Hi High (pH 8-9.5) 2.56 9.63 -6.12 1 3 0 30 303.475 5 ↓
Mid Mid (pH 6-8) 2.56 10.67 -40.61 2 3 1 34 304.483 5 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-2-imidazol-1-yl-1-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) 1.20 8.48 -43.94 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.20 7.87 -5.69 1 3 0 30 261.394 4 ↓
Lo Low (pH 4.5-6) 1.20 8.99 -105.27 3 3 2 36 263.41 4 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-2-imidazol-1-yl-1-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) 1.20 8.82 -44.71 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.20 8.09 -7.52 1 3 0 30 261.394 4 ↓
Lo Low (pH 4.5-6) 1.20 9.33 -105.87 3 3 2 36 263.41 4 ↓

Analogs

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Popular Name: (4S)-N-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-2-imidazol-1-yl-1-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) 1.20 9.12 -44.78 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.20 8.13 -6.33 1 3 0 30 261.394 4 ↓
Lo Low (pH 4.5-6) 1.20 9.63 -104 3 3 2 36 263.41 4 ↓

Analogs

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Popular Name: (4S)-N-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-2-imidazol-1-yl-1-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) 1.20 8.22 -43.31 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 1.20 7.75 -7.43 1 3 0 30 261.394 4 ↓
Lo Low (pH 4.5-6) 1.20 8.74 -109.15 3 3 2 36 263.41 4 ↓

Analogs

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Popular Name: (4R)-N-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(2-imidazol-1-ylethyl)-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) 0.87 8.53 -51.95 2 3 1 34 248.375 4 ↓
Hi High (pH 8-9.5) 0.87 7.48 -7.14 1 3 0 30 247.367 4 ↓
Lo Low (pH 4.5-6) 0.87 9.04 -108.4 3 3 2 36 249.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(2-imidazol-1-ylethyl)-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) 0.87 8.53 -51.99 2 3 1 34 248.375 4 ↓
Hi High (pH 8-9.5) 0.87 7.35 -7.25 1 3 0 30 247.367 4 ↓
Lo Low (pH 4.5-6) 0.87 9.04 -108.68 3 3 2 36 249.383 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(2-methylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(2-methylimidazol-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) 0.96 8.31 -53.04 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 0.96 7.14 -7.61 1 3 0 30 261.394 4 ↓
Mid Mid (pH 6-8) 0.96 8.79 -105.37 3 3 2 36 263.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[2-(2-methylimidazol-1-yl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(2-methylimidazol-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) 0.96 8.32 -53.14 2 3 1 34 262.402 4 ↓
Hi High (pH 8-9.5) 0.96 7.24 -7.46 1 3 0 30 261.394 4 ↓
Mid Mid (pH 6-8) 0.96 8.8 -105.65 3 3 2 36 263.41 4 ↓

Parameters Provided:

ring.id = 210721
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 = 210721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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