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Analogs

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Popular Name: 1-[(1R,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1R,2S)-2-(6-chloro-3,4-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) 2.65 7.56 -10.13 0 3 0 36 266.724 2 ↓

Analogs

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Popular Name: 1-[(1S,2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1S,2S)-2-(6-chloro-3,4-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) 2.65 7.65 -8.28 0 3 0 36 266.724 2 ↓

Analogs

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Popular Name: 1-[(1R,2R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1R,2R)-2-(6-chloro-3,4-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) 2.65 7.65 -8.74 0 3 0 36 266.724 2 ↓

Analogs

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Popular Name: 1-[(1S,2R)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1S,2R)-2-(6-chloro-3,4-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) 2.65 7.59 -9.72 0 3 0 36 266.724 2 ↓

Analogs

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Popular Name: 1-[(1R,2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1R,2S)-2-(6-bromo-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) 2.78 7.66 -9.99 0 3 0 36 311.175 2 ↓

Analogs

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Popular Name: 1-[(1S,2S)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1S,2S)-2-(6-bromo-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) 2.78 7.76 -8.12 0 3 0 36 311.175 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1R,2R)-2-(6-bromo-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) 2.78 7.77 -8.56 0 3 0 36 311.175 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,2R)-2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanone 1-[(1S,2R)-2-(6-bromo-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) 2.78 7.7 -9.53 0 3 0 36 311.175 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1S,2R)-2-(9-bromo-3,4-dihydro-2…

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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) 2.48 7.59 -49.4 0 4 -1 59 312.139 2 ↓
Lo Low (pH 4.5-6) 2.48 5.54 -10.75 1 4 0 56 313.147 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1S,2S)-2-(9-bromo-3,4-dihydro-2…

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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) 2.48 7.82 -45.91 0 4 -1 59 312.139 2 ↓
Lo Low (pH 4.5-6) 2.48 5.83 -8.86 1 4 0 56 313.147 2 ↓

Analogs

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Popular Name: (1R,2R)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1R,2R)-2-(9-bromo-3,4-dihydro-2…

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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) 2.48 7.83 -47.16 0 4 -1 59 312.139 2 ↓
Lo Low (pH 4.5-6) 2.48 5.83 -8.85 1 4 0 56 313.147 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1R,2S)-2-(9-bromo-3,4-dihydro-2…

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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) 2.48 7.54 -45.15 0 4 -1 59 312.139 2 ↓
Lo Low (pH 4.5-6) 2.48 5.55 -9.83 1 4 0 56 313.147 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1S,2R)-2-(9-chloro-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) 2.35 7.49 -49.56 0 4 -1 59 267.688 2 ↓
Lo Low (pH 4.5-6) 2.35 5.43 -10.9 1 4 0 56 268.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1S,2S)-2-(9-chloro-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) 2.35 7.71 -45.96 0 4 -1 59 267.688 2 ↓
Lo Low (pH 4.5-6) 2.35 5.72 -9 1 4 0 56 268.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1R,2R)-2-(9-chloro-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) 2.35 7.72 -47.18 0 4 -1 59 267.688 2 ↓
Lo Low (pH 4.5-6) 2.35 5.72 -9.03 1 4 0 56 268.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanecarboxylic (1R,2S)-2-(9-chloro-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) 2.35 7.43 -45.43 0 4 -1 59 267.688 2 ↓
Lo Low (pH 4.5-6) 2.35 5.43 -10.05 1 4 0 56 268.696 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1S,2S)-2-(9-bromo-3,4-dihydro-2…

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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) 2.14 4.67 -44.1 3 3 1 46 285.161 1 ↓
Hi High (pH 8-9.5) 2.14 4.39 -5.28 2 3 0 44 284.153 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1S,2R)-2-(9-bromo-3,4-dihydro-2…

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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) 2.14 4.51 -50.99 3 3 1 46 285.161 1 ↓
Hi High (pH 8-9.5) 2.14 4.18 -5.26 2 3 0 44 284.153 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1R,2S)-2-(9-bromo-3,4-dihydro-2…

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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) 2.14 4.51 -50.09 3 3 1 46 285.161 1 ↓
Hi High (pH 8-9.5) 2.14 4.19 -5.53 2 3 0 44 284.153 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1R,2R)-2-(9-bromo-3,4-dihydro-2…

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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) 2.14 4.67 -46.26 3 3 1 46 285.161 1 ↓
Hi High (pH 8-9.5) 2.14 4.37 -5.7 2 3 0 44 284.153 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1S,2S)-2-(9-chloro-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) 2.01 4.56 -44.47 3 3 1 46 240.71 1 ↓
Hi High (pH 8-9.5) 2.01 4.28 -5.39 2 3 0 44 239.702 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1S,2R)-2-(9-chloro-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) 2.01 4.4 -51.25 3 3 1 46 240.71 1 ↓
Hi High (pH 8-9.5) 2.01 4.07 -5.34 2 3 0 44 239.702 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1R,2S)-2-(9-chloro-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) 2.01 4.4 -50.28 3 3 1 46 240.71 1 ↓
Hi High (pH 8-9.5) 2.01 4.08 -5.66 2 3 0 44 239.702 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropanamine (1R,2R)-2-(9-chloro-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) 2.01 4.56 -46.68 3 3 1 46 240.71 1 ↓
Hi High (pH 8-9.5) 2.01 4.26 -5.82 2 3 0 44 239.702 1 ↓

Parameters Provided:

ring.id = 27606
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 = 27606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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