UCSF
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Analogs

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Popular Name: (4R)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2-methyl-1H-imidazol-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) 0.90 6.38 -38.5 3 3 1 45 248.375 3 ↓
Lo Low (pH 4.5-6) 0.90 6.82 -107.66 4 3 2 47 249.383 3 ↓

Analogs

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Popular Name: (4S)-N-[(2-methyl-1H-imidazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2-methyl-1H-imidazol-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) 0.90 6.38 -37.82 3 3 1 45 248.375 3 ↓
Lo Low (pH 4.5-6) 0.90 6.82 -107.49 4 3 2 47 249.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(1H-imidazol-5-ylmethyl)-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-(1H-imidazol-5-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) 0.81 6.53 -38.43 3 3 1 45 234.348 3 ↓
Mid Mid (pH 6-8) 0.81 6.49 -45.85 3 3 1 45 234.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.81 6.52 -37.72 3 3 1 45 234.348 3 ↓
Mid Mid (pH 6-8) 0.81 6.48 -46.04 3 3 1 45 234.348 3 ↓

Parameters Provided:

ring.id = 211762
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 = 211762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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