UCSF
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Analogs

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Popular Name: (4R)-N-(pyrazin-2-ylmethyl)-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-(pyrazin-2-ylmethyl)-4,5,…

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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) 0.48 4.29 -42.01 2 4 1 56 230.291 3 ↓
Mid Mid (pH 6-8) 0.48 2.9 -7.2 1 4 0 51 229.283 3 ↓

Analogs

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Popular Name: (4S)-N-(pyrazin-2-ylmethyl)-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-(pyrazin-2-ylmethyl)-4,5,…

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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) 0.48 4.29 -41.65 2 4 1 56 230.291 3 ↓
Mid Mid (pH 6-8) 0.48 2.9 -6.56 1 4 0 51 229.283 3 ↓

Analogs

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Popular Name: (4S)-2,6,6-trimethyl-N-(pyrazin-2-ylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(pyrazin-…

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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) 1.58 6 -42.07 2 4 1 56 272.372 3 ↓
Mid Mid (pH 6-8) 1.58 4.62 -6.39 1 4 0 51 271.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-(pyrazin-2-ylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(pyrazin-…

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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) 1.58 6 -42.27 2 4 1 56 272.372 3 ↓
Mid Mid (pH 6-8) 1.58 4.61 -6.97 1 4 0 51 271.364 3 ↓

Parameters Provided:

ring.id = 152960
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 = 152960 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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