UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.89 2.14 -50.25 3 4 1 49 263.361 3 ↓
Hi High (pH 8-9.5) 0.89 2.48 -5.41 2 4 0 48 262.353 3 ↓

Analogs

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

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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) 0.89 2.55 -49.16 3 4 1 49 263.361 3 ↓
Hi High (pH 8-9.5) 0.89 2.38 -5.06 2 4 0 48 262.353 3 ↓

Analogs

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

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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) 1.62 4.4 -9.43 0 4 0 39 261.321 3 ↓
Mid Mid (pH 6-8) 1.62 5.89 -43.11 1 4 1 40 262.329 3 ↓

Analogs

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Popular Name: (3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-3-carbaldehyde (3S)-3-(3,5-dihydro-2H-1,4-benzo…

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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) 1.62 3.09 -10.33 0 4 0 39 261.321 3 ↓
Mid Mid (pH 6-8) 1.62 5.12 -49.34 1 4 1 40 262.329 3 ↓

Analogs

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Popular Name: 1-[(3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-3-yl]-N-methyl-methanamine 1-[(3S)-3-(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) 1.58 5.06 -46.32 2 4 1 38 277.388 4 ↓

Analogs

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Popular Name: 1-[(3R)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-3-yl]-N-methyl-methanamine 1-[(3R)-3-(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) 1.58 4.74 -38.19 2 4 1 38 277.388 4 ↓

Analogs

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Popular Name: N-[[(3S)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-3-yl]methyl]ethanamine N-[[(3S)-3-(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) 1.61 5.93 -45.46 2 4 1 38 291.415 5 ↓

Analogs

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Popular Name: N-[[(3R)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)tetrahydrofuran-3-yl]methyl]ethanamine N-[[(3R)-3-(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) 1.61 5.6 -37.28 2 4 1 38 291.415 5 ↓

Analogs

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

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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) 0.60 2.81 -43.05 3 4 1 49 263.361 3 ↓

Analogs

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

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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) 0.60 2.25 -53.61 3 4 1 49 263.361 3 ↓

Analogs

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

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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) 1.04 5.83 -43.72 1 5 0 63 277.32 3 ↓
Hi High (pH 8-9.5) 1.04 3.74 -52 0 5 -1 62 276.312 3 ↓

Analogs

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

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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) 1.04 5.81 -35.6 1 5 0 63 277.32 3 ↓
Hi High (pH 8-9.5) 1.04 3.74 -45.85 0 5 -1 62 276.312 3 ↓

Analogs

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

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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) 1.17 3.53 -42.33 2 4 1 43 264.345 3 ↓
Mid Mid (pH 6-8) 1.17 2.01 -7.05 1 4 0 42 263.337 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.17 3.43 -40.51 2 4 1 43 264.345 3 ↓
Mid Mid (pH 6-8) 1.17 1.7 -6.32 1 4 0 42 263.337 3 ↓

Parameters Provided:

ring.id = 333263
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 = 333263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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