UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptyl]methanamine [(1R,2R)-2-(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) 2.69 4.9 -50.6 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.69 6.46 -116.21 4 3 2 41 276.424 2 ↓

Analogs

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Popular Name: [(1R,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptyl]methanamine [(1R,2S)-2-(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) 2.69 5.52 -48.72 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.69 6.57 -117.51 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptyl]methanamine [1-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 2.90 5.05 -44.67 3 3 1 40 275.416 2 ↓
Lo Low (pH 4.5-6) 2.90 6.67 -122.25 4 3 2 41 276.424 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptanamine (1S,2R)-2-(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) 2.38 5.06 -43.4 3 3 1 40 261.389 1 ↓
Lo Low (pH 4.5-6) 2.38 6.19 -121.87 4 3 2 41 262.397 1 ↓
Lo Low (pH 4.5-6) 2.38 6.62 -33.76 3 3 1 40 261.389 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptanamine (1S,2S)-2-(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) 2.38 4.94 -41.63 3 3 1 40 261.389 1 ↓
Lo Low (pH 4.5-6) 2.38 6.25 -30.7 3 3 1 40 261.389 1 ↓
Lo Low (pH 4.5-6) 2.38 6.56 -122.78 4 3 2 41 262.397 1 ↓

Analogs

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Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptanecarbonitrile (1S,2R)-2-(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) 3.67 7.03 -9.75 0 3 0 36 270.376 1 ↓
Lo Low (pH 4.5-6) 3.67 8.85 -44.51 1 3 1 37 271.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptanecarbonitrile (1S,2S)-2-(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) 3.67 7.52 -8.23 0 3 0 36 270.376 1 ↓
Lo Low (pH 4.5-6) 3.67 8.92 -39.26 1 3 1 37 271.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptanecarboxylic (1S,2R)-2-(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) 3.13 9.12 -30.1 1 4 0 54 289.375 2 ↓
Hi High (pH 8-9.5) 3.13 7.77 -47.92 0 4 -1 53 288.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cycloheptanecarboxylic (1S,2S)-2-(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) 3.13 9.46 -29.16 1 4 0 54 289.375 2 ↓
Hi High (pH 8-9.5) 3.13 8.56 -45.04 0 4 -1 53 288.367 2 ↓

Parameters Provided:

ring.id = 333229
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 = 333229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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