UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylpyrazol-4-yl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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) 1.82 4.11 -11.64 1 5 0 57 294.738 2 ↓

Analogs

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Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylpyrazol-4-yl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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) 1.82 4.09 -11.55 1 5 0 57 294.738 2 ↓

Analogs

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Popular Name: (R)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylpyrazol-4-yl)methanol (R)-(6-chloro-3,4-dihydro-2H-1,5…

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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) 2.19 4.97 -11.42 1 5 0 57 308.765 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylpyrazol-4-yl)methanol (S)-(6-chloro-3,4-dihydro-2H-1,5…

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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) 2.19 4.96 -11.27 1 5 0 57 308.765 3 ↓

Analogs

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Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-ethylpyrazol-4-yl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.39 4.46 -11.28 1 5 0 57 274.32 3 ↓

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-ethylpyrazol-4-yl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.39 4.42 -11.3 1 5 0 57 274.32 3 ↓

Analogs

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Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-propylpyrazol-4-yl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.89 5.21 -11.04 1 5 0 57 288.347 4 ↓

Analogs

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Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-propylpyrazol-4-yl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.89 5.18 -11 1 5 0 57 288.347 4 ↓

Analogs

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Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylpyrazol-4-yl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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) 1.95 4.24 -11.48 1 5 0 57 339.189 2 ↓

Analogs

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Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylpyrazol-4-yl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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) 1.95 4.2 -11.32 1 5 0 57 339.189 2 ↓

Analogs

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Popular Name: (R)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylpyrazol-4-yl)methanol (R)-(6-bromo-3,4-dihydro-2H-1,5-…

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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) 2.32 5.09 -11.24 1 5 0 57 353.216 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylpyrazol-4-yl)methanol (S)-(6-bromo-3,4-dihydro-2H-1,5-…

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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) 2.32 5.08 -11.14 1 5 0 57 353.216 3 ↓

Analogs

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Popular Name: (R)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol (R)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.01 3.58 -11.52 1 5 0 57 260.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol (S)-3,4-dihydro-2H-1,5-benzodiox…

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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) 1.01 3.55 -11.54 1 5 0 57 260.293 2 ↓

Parameters Provided:

ring.id = 161022
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 = 161022 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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