UCSF
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Analogs

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Popular Name: (4R)-N-[(1-methylimidazol-2-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1-methylimidazol-2-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) 0.75 7.33 -43.04 2 3 1 34 248.375 3 ↓

Analogs

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Popular Name: (4S)-N-[(1-methylimidazol-2-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1-methylimidazol-2-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) 0.75 7.33 -42.38 2 3 1 34 248.375 3 ↓

Analogs

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Popular Name: (4R)-N-[(1-ethylimidazol-2-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1-ethylimidazol-2-yl)me…

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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) 1.12 8.2 -42.51 2 3 1 34 262.402 4 ↓

Analogs

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Popular Name: (4S)-N-[(1-ethylimidazol-2-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1-ethylimidazol-2-yl)me…

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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) 1.12 8.21 -41.78 2 3 1 34 262.402 4 ↓

Analogs

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Popular Name: (4R)-N-(1H-imidazol-2-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(1H-imidazol-2-ylmethyl)-…

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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) 0.68 5.68 -42.84 3 3 1 45 234.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(1H-imidazol-2-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-(1H-imidazol-2-ylmethyl)-…

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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) 0.68 5.67 -42.2 3 3 1 45 234.348 3 ↓

Analogs

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Popular Name: (4R)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[[1-(difluoromethyl)imida…

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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) 1.30 7.39 -39 2 3 1 34 284.355 4 ↓
Hi High (pH 8-9.5) 1.30 6.39 -7.41 1 3 0 30 283.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[[1-(difluoromethyl)imida…

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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) 1.30 7.4 -39.13 2 3 1 34 284.355 4 ↓
Hi High (pH 8-9.5) 1.30 6.24 -7.74 1 3 0 30 283.347 4 ↓

Analogs

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Popular Name: (4R)-N-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(5-chloro-1-methyl-imida…

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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) 1.55 7.7 -45.58 2 3 1 34 282.82 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(5-chloro-1-methyl-imidazol-2-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(5-chloro-1-methyl-imida…

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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) 1.55 7.7 -44.91 2 3 1 34 282.82 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 211758 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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