UCSF
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Analogs

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Popular Name: (2R,5S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-carboxylic (2R,5S)-5-(3,5-dihydro-2H-1,4-be…

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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) 1.22 8.01 -57.77 1 5 0 63 277.32 3 ↓
Mid Mid (pH 6-8) 1.22 5.89 -51.75 0 5 -1 62 276.312 3 ↓

Analogs

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Popular Name: (2R,5R)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-carboxylic (2R,5R)-5-(3,5-dihydro-2H-1,4-be…

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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) 1.22 8.06 -57.98 1 5 0 63 277.32 3 ↓
Mid Mid (pH 6-8) 1.22 5.98 -53.27 0 5 -1 62 276.312 3 ↓

Analogs

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Popular Name: 1-[(2S,5R)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5R)-5-(3,5-dihydro-2H-1,4…

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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) 1.76 6.66 -93.41 3 4 2 40 278.396 4 ↓
Mid Mid (pH 6-8) 1.76 4.5 -37.9 2 4 1 38 277.388 4 ↓

Analogs

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Popular Name: 1-[(2R,5R)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5R)-5-(3,5-dihydro-2H-1,4…

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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) 1.76 6.76 -94.29 3 4 2 40 278.396 4 ↓
Mid Mid (pH 6-8) 1.76 4.63 -37.57 2 4 1 38 277.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5S)-5-(3,5-dihydro-2H-1,4…

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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) 1.76 6.72 -93.59 3 4 2 40 278.396 4 ↓
Mid Mid (pH 6-8) 1.76 4.5 -37.49 2 4 1 38 277.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5S)-5-(3,5-dihydro-2H-1,4…

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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) 1.76 6.66 -93.94 3 4 2 40 278.396 4 ↓
Mid Mid (pH 6-8) 1.76 4.45 -37.64 2 4 1 38 277.388 4 ↓

Analogs

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Popular Name: N-[[(2S,5R)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-(3,5-dihydro-2H-1,…

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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) 1.78 7.52 -93.28 3 4 2 40 292.423 5 ↓
Mid Mid (pH 6-8) 1.78 5.36 -37.29 2 4 1 38 291.415 5 ↓

Analogs

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Popular Name: N-[[(2R,5R)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-(3,5-dihydro-2H-1,…

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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) 1.78 7.62 -94.05 3 4 2 40 292.423 5 ↓
Mid Mid (pH 6-8) 1.78 5.48 -36.97 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-(3,5-dihydro-2H-1,…

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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) 1.78 7.59 -94.58 3 4 2 40 292.423 5 ↓
Mid Mid (pH 6-8) 1.78 5.47 -37.21 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-(3,5-dihydro-2H-1,…

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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) 1.78 7.5 -93.69 3 4 2 40 292.423 5 ↓
Mid Mid (pH 6-8) 1.78 5.3 -36.99 2 4 1 38 291.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5S)-5-(3,5-dihydro-2H-1,4-b…

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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) 0.78 4.83 -98.55 4 4 2 51 264.369 3 ↓
Mid Mid (pH 6-8) 0.78 2.71 -41.93 3 4 1 49 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-2-yl]methanamine [(2R,5R)-5-(3,5-dihydro-2H-1,4-b…

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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) 0.78 4.92 -99.64 4 4 2 51 264.369 3 ↓
Mid Mid (pH 6-8) 0.78 2.82 -42.23 3 4 1 49 263.361 3 ↓

Parameters Provided:

ring.id = 333422
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 = 333422 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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