UCSF
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Analogs

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Popular Name: 2-[4-[(2R,3R)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2R,3R)-3-methyl-2,3-dihyd…

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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) 1.32 7.31 -20.79 0 7 0 62 387.48 3 ↓
Mid Mid (pH 6-8) 1.32 9.45 -60.05 1 7 1 64 388.488 3 ↓

Analogs

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Popular Name: 2-[4-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2R,3S)-3-methyl-2,3-dihyd…

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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) 1.32 7.41 -17.68 0 7 0 62 387.48 3 ↓
Mid Mid (pH 6-8) 1.32 9.56 -57.86 1 7 1 64 388.488 3 ↓

Analogs

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Popular Name: 2-[4-[(2S,3R)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2S,3R)-3-methyl-2,3-dihyd…

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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) 1.32 7.34 -17 0 7 0 62 387.48 3 ↓
Mid Mid (pH 6-8) 1.32 9.48 -55.95 1 7 1 64 388.488 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(2S,3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethano 2-[4-[(2S,3S)-3-methyl-2,3-dihyd…

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) 1.32 7.11 -20.61 0 7 0 62 387.48 3 ↓
Mid Mid (pH 6-8) 1.32 9.26 -59.41 1 7 1 64 388.488 3 ↓

Parameters Provided:

ring.id = 3426
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 = 3426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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