UCSF
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Analogs

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Popular Name: 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)furan-2-carboxylic 3-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.77 7.98 -41.99 1 5 0 67 273.288 3 ↓
Mid Mid (pH 6-8) 1.77 5.87 -51.99 0 5 -1 66 272.28 3 ↓

Analogs

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Popular Name: 4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-5-methyl-furan-2-carboxylic 4-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.99 8.91 -67.92 1 5 0 67 287.315 3 ↓
Mid Mid (pH 6-8) 1.99 6.8 -51.7 0 5 -1 66 286.307 3 ↓

Analogs

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

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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) 1.75 7.22 -111.27 3 4 2 43 274.364 4 ↓
Mid Mid (pH 6-8) 1.75 5.1 -43.27 2 4 1 42 273.356 4 ↓

Analogs

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

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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) 2.13 8.08 -111.61 3 4 2 43 288.391 5 ↓
Mid Mid (pH 6-8) 2.13 5.96 -42 2 4 1 42 287.383 5 ↓

Analogs

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Popular Name: [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-furyl]methanamine [3-(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) 1.38 5.34 -117.2 4 4 2 54 260.337 3 ↓
Mid Mid (pH 6-8) 1.38 3.23 -48.88 3 4 1 53 259.329 3 ↓

Analogs

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

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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) 1.98 8.11 -93.61 3 4 2 43 288.391 4 ↓
Mid Mid (pH 6-8) 1.98 6.01 -41.69 2 4 1 42 287.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-5-methyl-2-furyl]methanamine [4-(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) 1.60 6.19 -100.45 4 4 2 54 274.364 3 ↓
Mid Mid (pH 6-8) 1.60 4.09 -47.45 3 4 1 53 273.356 3 ↓

Parameters Provided:

ring.id = 333413
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 = 333413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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