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Analogs

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Popular Name: N-[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methoxy-pyridin-3-amine N-[(5R)-8-bromo-2,3,4,5-tetrahyd…

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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 5.61 -5.46 1 4 0 43 349.228 3 ↓

Analogs

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Popular Name: N-[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methoxy-pyridin-3-amine N-[(5S)-8-bromo-2,3,4,5-tetrahyd…

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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 5.23 -7.4 1 4 0 43 349.228 3 ↓

Analogs

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Popular Name: 6-methoxy-N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine 6-methoxy-N-[(5S)-9-methyl-2,3,4…

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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) 3.52 5.75 -5.36 1 4 0 43 284.359 3 ↓

Analogs

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Popular Name: 6-methoxy-N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine 6-methoxy-N-[(5R)-9-methyl-2,3,4…

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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) 3.52 5.32 -7.49 1 4 0 43 284.359 3 ↓

Analogs

37785708
37785708
37785709
37785709

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Popular Name: N-[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine N-[(5R)-8-bromo-2,3,4,5-tetrahyd…

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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) 3.50 7.14 -4.64 1 3 0 34 319.202 2 ↓
Mid Mid (pH 6-8) 3.50 7.6 -34.09 2 3 1 35 320.21 2 ↓

Analogs

37785708
37785708
37785709
37785709

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine N-[(5S)-8-bromo-2,3,4,5-tetrahyd…

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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) 3.50 6.76 -6.73 1 3 0 34 319.202 2 ↓
Mid Mid (pH 6-8) 3.50 7.22 -31.95 2 3 1 35 320.21 2 ↓

Analogs

37785711
37785711
37785712
37785712

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Popular Name: N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine N-[(5S)-9-methyl-2,3,4,5-tetrahy…

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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) 3.12 7.28 -4.67 1 3 0 34 254.333 2 ↓
Mid Mid (pH 6-8) 3.12 7.76 -30.34 2 3 1 35 255.341 2 ↓

Analogs

37785711
37785711
37785712
37785712

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine N-[(5R)-9-methyl-2,3,4,5-tetrahy…

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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) 3.12 6.85 -7.08 1 3 0 34 254.333 2 ↓
Mid Mid (pH 6-8) 3.12 7.33 -32.58 2 3 1 35 255.341 2 ↓

Analogs

37785708
37785708
37785709
37785709

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Popular Name: N-[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-chloro-pyridin-3-amine N-[(5R)-8-bromo-2,3,4,5-tetrahyd…

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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) 4.30 7.69 -7.9 1 3 0 34 353.647 2 ↓

Analogs

37785708
37785708
37785709
37785709

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-chloro-pyridin-3-amine N-[(5S)-8-bromo-2,3,4,5-tetrahyd…

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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) 4.30 7.29 -5.24 1 3 0 34 353.647 2 ↓

Analogs

37785711
37785711
37785712
37785712

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Popular Name: 2-chloro-N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine 2-chloro-N-[(5S)-9-methyl-2,3,4,…

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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) 3.92 7.82 -7.45 1 3 0 34 288.778 2 ↓

Analogs

37785711
37785711
37785712
37785712

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine 2-chloro-N-[(5R)-9-methyl-2,3,4,…

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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) 3.92 7.38 -5.54 1 3 0 34 288.778 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5R)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methoxy-pyridin-3-amine N-[(5R)-8-bromo-2,3,4,5-tetrahyd…

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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 5.77 -6.99 1 4 0 43 349.228 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5S)-8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methoxy-pyridin-3-amine N-[(5S)-8-bromo-2,3,4,5-tetrahyd…

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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 5.37 -5.11 1 4 0 43 349.228 3 ↓

Analogs

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Popular Name: 2-methoxy-N-[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine 2-methoxy-N-[(5S)-9-methyl-2,3,4…

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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) 3.30 5.92 -6.82 1 4 0 43 284.359 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(5R)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyridin-3-amine 2-methoxy-N-[(5R)-9-methyl-2,3,4…

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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) 3.30 5.49 -5.65 1 4 0 43 284.359 3 ↓

Parameters Provided:

ring.id = 544857
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 = 544857 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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