UCSF
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Analogs

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Popular Name: (3S)-N-(2-methyl-2-morpholino-propyl)-1-oxo-isochromane-3-carboxamide (3S)-N-(2-methyl-2-morpholino-pr…

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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) 1.54 5.24 -16.82 1 6 0 68 332.4 4 ↓
Mid Mid (pH 6-8) 1.54 7.2 -54.88 2 6 1 69 333.408 4 ↓

Analogs

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Popular Name: (3R)-N-(2-methyl-2-morpholino-propyl)-1-oxo-isochromane-3-carboxamide (3R)-N-(2-methyl-2-morpholino-pr…

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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) 1.54 5.01 -17 1 6 0 68 332.4 4 ↓
Mid Mid (pH 6-8) 1.54 7.19 -54.49 2 6 1 69 333.408 4 ↓

Analogs

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Popular Name: (3S)-3-methyl-N-[(2S)-2-[(3R)-3-methylmorpholin-4-yl]propyl]-1-oxo-isochromane-3-carboxamide (3S)-3-methyl-N-[(2S)-2-[(3R)-3-…

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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) 1.84 4.7 -9.24 1 6 0 68 346.427 4 ↓
Mid Mid (pH 6-8) 1.84 7.72 -37.3 2 6 1 69 347.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-1-oxo-isochromane-3-carboxamide (3S)-3-methyl-N-[(2S)-2-[(3S)-3-…

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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) 1.84 5.06 -9.13 1 6 0 68 346.427 4 ↓
Mid Mid (pH 6-8) 1.84 7.03 -36.21 2 6 1 69 347.435 4 ↓

Parameters Provided:

ring.id = 302631
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 = 302631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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