UCSF
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Analogs

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Popular Name: N-[5-(dimethylsulfamoyl)-2-ethylamino-phenyl]-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfona N-[5-(dimethylsulfamoyl)-2-ethyl…

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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) 1.96 -9.43 -16.46 2 9 0 114 455.558 7 ↓

Analogs

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Popular Name: N-(4-chloro-3-cyano-phenyl)-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfonamide N-(4-chloro-3-cyano-phenyl)-2,6-…

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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) 2.84 -2.91 -12.86 1 6 0 88 364.81 3 ↓

Analogs

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Popular Name: 4-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-ylsulfonylamino)-N,N-dimethyl-benzamide 4-(2,6-dioxabicyclo[5.4.0]undeca…

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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) 1.45 -4.31 -18.22 1 7 0 84 376.434 4 ↓
Hi High (pH 8-9.5) 1.45 -3.74 -45.58 0 7 -1 87 375.426 4 ↓

Analogs

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Popular Name: N-[5-(diethylsulfamoyl)-2,3-dimethyl-phenyl]-2,6-dioxabicyclo[5.4.0]undeca-8,10,12-triene-9-sulfonam N-[5-(diethylsulfamoyl)-2,3-dime…

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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 -6.96 -15.89 1 8 0 102 468.597 7 ↓
Hi High (pH 8-9.5) 3.30 -6.49 -48.39 0 8 -1 104 467.589 7 ↓

Analogs

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Popular Name: N-(2-diethylaminoethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide N-(2-diethylaminoethyl)-4-(3,4-d…

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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) 2.46 6.39 -49.97 3 8 1 98 448.565 9 ↓
Hi High (pH 8-9.5) 2.46 4.23 -43.53 1 8 -1 99 446.549 9 ↓
Mid Mid (pH 6-8) 2.46 6.46 -63.91 2 8 0 100 447.557 9 ↓

Analogs

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Popular Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoyl]amino]acetic 2-[[4-(3,4-dihydro-2H-1,5-benzod…

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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) 0.01 2.6 -53.62 2 9 -1 134 405.408 6 ↓
Hi High (pH 8-9.5) 0.01 2.69 -92.76 1 9 -2 136 404.4 6 ↓

Analogs

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Popular Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoyl]amino]propanoic 3-[[4-(3,4-dihydro-2H-1,5-benzod…

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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) 1.19 3.28 -58.67 2 9 -1 134 419.435 7 ↓
Hi High (pH 8-9.5) 1.19 3.36 -94.7 1 9 -2 136 418.427 7 ↓

Analogs

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Popular Name: 4-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic 4-chloro-2-(3,4-dihydro-2H-1,5-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) 3.18 4.68 -50.4 1 7 -1 105 382.801 4 ↓

Analogs

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Popular Name: 4-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic 4-chloro-3-(3,4-dihydro-2H-1,5-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) 3.00 5.51 -118.64 0 7 -2 107 381.793 4 ↓

Analogs

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Popular Name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzene-1,3-dicarboxylic 5-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 2.23 3.49 -115.93 1 9 -2 145 391.357 5 ↓
Hi High (pH 8-9.5) 2.23 3.56 -192.15 0 9 -3 147 390.349 5 ↓

Analogs

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Popular Name: 5-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic 5-chloro-2-(3,4-dihydro-2H-1,5-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) 3.18 4.67 -53 1 7 -1 105 382.801 4 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynyl-benzamide 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 1.84 4.05 -17.85 2 7 0 94 386.429 5 ↓
Mid Mid (pH 6-8) 1.84 4.12 -43.54 1 7 -1 96 385.421 5 ↓

Analogs

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Popular Name: 5-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-methoxy-benzoic 5-chloro-4-(3,4-dihydro-2H-1,5-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) 3.07 5.61 -108.33 0 8 -2 116 411.819 5 ↓

Analogs

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Popular Name: 5-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic 5-bromo-2-(3,4-dihydro-2H-1,5-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) 3.31 4.78 -52.84 1 7 -1 105 427.252 4 ↓
Hi High (pH 8-9.5) 3.31 4.86 -121.65 0 7 -2 107 426.244 4 ↓

Analogs

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Popular Name: 3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoic 3-chloro-2-(3,4-dihydro-2H-1,5-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) 3.16 4.85 -54.84 1 7 -1 105 382.801 4 ↓

Analogs

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Popular Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylsulfanyl-benzoic 4-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 2.75 5.02 -51.97 1 7 -1 105 394.45 5 ↓
Hi High (pH 8-9.5) 2.75 5.1 -102.86 0 7 -2 107 393.442 5 ↓

Analogs

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Popular Name: [5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-ethoxy-phenyl]methyl [5-(3,4-dihydro-2H-1,5-benzodiox…

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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) 2.88 6.33 -14.78 1 8 0 100 421.471 8 ↓
Hi High (pH 8-9.5) 2.88 6.33 -48.25 0 8 -1 102 420.463 8 ↓

Parameters Provided:

ring.id = 10001
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 = 10001 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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