UCSF
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Analogs

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Popular Name: (2S)-N-(3-chlorophenyl)-2-(1,1-dioxo-1,4-thiazepan-4-yl)propanamide (2S)-N-(3-chlorophenyl)-2-(1,1-d…

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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) 1.66 4.44 -59.89 2 5 1 68 331.845 3 ↓
Mid Mid (pH 6-8) 1.66 2.4 -17.9 1 5 0 66 330.837 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-chlorophenyl)-2-(1,1-dioxo-1,4-thiazepan-4-yl)propanamide (2R)-N-(3-chlorophenyl)-2-(1,1-d…

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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) 1.66 4.24 -60.7 2 5 1 68 331.845 3 ↓
Mid Mid (pH 6-8) 1.66 2.57 -19.04 1 5 0 66 330.837 3 ↓

Analogs

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Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide (2S)-2-(1,1-dioxo-1,4-thiazepan-…

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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) 0.97 4.92 -62.76 2 8 1 114 342.397 4 ↓
Hi High (pH 8-9.5) 1.15 3.16 -36.58 1 8 0 120 341.389 4 ↓
Mid Mid (pH 6-8) 0.97 3.56 -19.82 1 8 0 112 341.389 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1,1-dioxo-1,4-thiazepan-4-yl)-N-(4-nitrophenyl)propanamide (2R)-2-(1,1-dioxo-1,4-thiazepan-…

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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) 0.97 4.44 -70.2 2 8 1 114 342.397 4 ↓
Hi High (pH 8-9.5) 1.15 2.84 -41.24 1 8 0 120 341.389 4 ↓
Mid Mid (pH 6-8) 0.97 2.77 -22.24 1 8 0 112 341.389 4 ↓

Parameters Provided:

ring.id = 466905
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 = 466905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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