UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-pyrrolidin-2-yl]methanol (S)-(9-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) 1.88 4.01 -44.38 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 1.88 3.11 -5.18 2 4 0 51 283.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-pyrrolidin-2-yl]methanol (R)-(9-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) 1.88 3.57 -45.32 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 1.88 2.41 -6.23 2 4 0 51 283.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-pyrrolidin-2-yl]methanol (S)-(9-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) 1.88 3.63 -43.91 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 1.88 2.25 -6.8 2 4 0 51 283.755 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-pyrrolidin-2-yl]methanol (R)-(9-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) 1.88 4.19 -43.59 3 4 1 55 284.763 2 ↓
Hi High (pH 8-9.5) 1.88 2.82 -6.31 2 4 0 51 283.755 2 ↓

Analogs

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Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-pyrrolidin-2-yl]methanol (S)-(9-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) 2.01 4.12 -44.23 3 4 1 55 329.214 2 ↓
Hi High (pH 8-9.5) 2.01 3.22 -5.06 2 4 0 51 328.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2S)-pyrrolidin-2-yl]methanol (R)-(9-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) 2.01 3.68 -45.12 3 4 1 55 329.214 2 ↓
Hi High (pH 8-9.5) 2.01 2.52 -6.06 2 4 0 51 328.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-pyrrolidin-2-yl]methanol (S)-(9-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) 2.01 3.74 -43.64 3 4 1 55 329.214 2 ↓
Hi High (pH 8-9.5) 2.01 2.37 -6.6 2 4 0 51 328.206 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-[(2R)-pyrrolidin-2-yl]methanol (R)-(9-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) 2.01 4.3 -43.21 3 4 1 55 329.214 2 ↓
Hi High (pH 8-9.5) 2.01 2.94 -6.16 2 4 0 51 328.206 2 ↓

Parameters Provided:

ring.id = 35479
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 = 35479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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