UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5-bromo-2-thienyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (5-bromo-2-thienyl)-(3,4-dihydro…

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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) 4.00 7.33 -6.04 0 3 0 36 339.21 2 ↓

Analogs

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Popular Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methyl-2-thienyl)methanone 3,4-dihydro-2H-1,5-benzodioxepin…

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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) 3.45 7.27 -7.73 0 3 0 36 274.341 2 ↓

Analogs

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Popular Name: 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-2-thienyl)methanone 3,4-dihydro-2H-1,5-benzodioxepin…

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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) 3.29 7.42 -8.03 0 3 0 36 274.341 2 ↓

Analogs

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Popular Name: (5-bromo-2-thienyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanone (5-bromo-2-thienyl)-(7-chloro-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) 4.61 7.85 -6.03 0 3 0 36 373.655 2 ↓

Analogs

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Popular Name: (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyl-2-thienyl)methanone (7-chloro-3,4-dihydro-2H-1,5-ben…

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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) 4.05 7.79 -7.59 0 3 0 36 308.786 2 ↓

Analogs

43639703
43639703

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Popular Name: (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methyl-2-thienyl)methanone (7-chloro-3,4-dihydro-2H-1,5-ben…

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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) 3.90 7.94 -7.95 0 3 0 36 308.786 2 ↓

Analogs

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Popular Name: (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-thienyl)methanone (7-chloro-3,4-dihydro-2H-1,5-ben…

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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) 3.68 7.12 -7.91 0 3 0 36 294.759 2 ↓

Analogs

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Popular Name: (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromo-2-thienyl)methanone (7-bromo-3,4-dihydro-2H-1,5-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) 4.74 7.96 -5.8 0 3 0 36 418.106 2 ↓

Analogs

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Popular Name: (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyl-2-thienyl)methanone (7-bromo-3,4-dihydro-2H-1,5-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) 4.18 7.91 -7.31 0 3 0 36 353.237 2 ↓

Analogs

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Popular Name: (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-methyl-2-thienyl)methanone (7-bromo-3,4-dihydro-2H-1,5-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) 4.03 8.05 -7.63 0 3 0 36 353.237 2 ↓

Analogs

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Popular Name: (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-thienyl)methanone (7-bromo-3,4-dihydro-2H-1,5-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) 3.81 7.23 -7.58 0 3 0 36 339.21 2 ↓

Analogs

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Popular Name: (5-chloro-2-thienyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (5-chloro-2-thienyl)-(3,4-dihydr…

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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) 3.87 7.22 -6.06 0 3 0 36 294.759 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chloro-2-thienyl)methanone (7-chloro-3,4-dihydro-2H-1,5-ben…

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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) 4.48 7.75 -6.07 0 3 0 36 329.204 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chloro-2-thienyl)methanone (7-bromo-3,4-dihydro-2H-1,5-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) 4.61 7.86 -5.84 0 3 0 36 373.655 2 ↓

Parameters Provided:

ring.id = 16128
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 = 16128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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