UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2,2-difluoroethyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine 1-(2,2-difluoroethyl)-4-[(6-nitr…

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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) 1.88 4.5 -9.71 0 7 0 71 343.33 5 ↓
Mid Mid (pH 6-8) 1.88 6.77 -44.3 1 7 1 72 344.338 5 ↓

Analogs

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Popular Name: 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(2,2-difluoroethyl)piperazine 1-[(6-chloro-4H-1,3-benzodioxin-…

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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) 2.60 4.29 -7.32 0 4 0 25 332.778 4 ↓
Mid Mid (pH 6-8) 2.60 6.55 -36.9 1 4 1 26 333.786 4 ↓

Analogs

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Popular Name: (2S,6R)-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(6-chloro-4H-1,3-benz…

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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) 2.09 3.89 -36.18 2 4 1 38 297.806 2 ↓
Hi High (pH 8-9.5) 2.09 2.55 -4.48 1 4 0 34 296.798 2 ↓

Analogs

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Popular Name: (2S,6S)-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(6-chloro-4H-1,3-benz…

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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) 2.09 4.27 -38.95 2 4 1 38 297.806 2 ↓
Hi High (pH 8-9.5) 2.09 3.09 -4.21 1 4 0 34 296.798 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(6-chloro-4H-1,3-benz…

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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) 2.09 4.4 -38.24 2 4 1 38 297.806 2 ↓
Hi High (pH 8-9.5) 2.09 3.22 -3.88 1 4 0 34 296.798 2 ↓

Parameters Provided:

ring.id = 56023
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 = 56023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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