UCSF
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Analogs

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Popular Name: 7-[[cyclobutylmethyl(methyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine 7-[[cyclobutylmethyl(methyl)amin…

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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) 1.70 6.27 -39.15 3 4 1 49 263.361 4 ↓

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-1-(2,3…

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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) 1.28 4.51 -50.67 3 4 1 49 277.388 5 ↓
Lo Low (pH 4.5-6) 1.28 6.21 -123.16 4 4 2 51 278.396 5 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-1-(2,3…

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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) 1.28 4.27 -51.22 3 4 1 49 277.388 5 ↓
Lo Low (pH 4.5-6) 1.28 6.1 -123.31 4 4 2 51 278.396 5 ↓

Analogs

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Popular Name: (1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(5-bromo-2,3-dihydro-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) 2.21 4.83 -48.69 3 4 1 49 356.284 5 ↓
Lo Low (pH 4.5-6) 2.21 6.78 -128.56 4 4 2 51 357.292 5 ↓

Analogs

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Popular Name: (1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(5-bromo-2,3-dihydro-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) 2.21 4.89 -48.78 3 4 1 49 356.284 5 ↓
Lo Low (pH 4.5-6) 2.21 6.89 -128.31 4 4 2 51 357.292 5 ↓

Analogs

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Popular Name: (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(5-chloro-2,3-dihydro-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) 2.08 4.7 -48.78 3 4 1 49 311.833 5 ↓
Lo Low (pH 4.5-6) 2.08 6.65 -128.73 4 4 2 51 312.841 5 ↓

Analogs

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Popular Name: (1S)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(5-chloro-2,3-dihydro-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) 2.08 4.76 -48.9 3 4 1 49 311.833 5 ↓
Lo Low (pH 4.5-6) 2.08 6.75 -128.4 4 4 2 51 312.841 5 ↓

Analogs

44516197
44516197

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Popular Name: 1-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(cyclobutylmethyl)methanamine 1-(8-bromo-2,3-dihydro-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) 2.98 7.14 -46.19 2 3 1 35 313.215 4 ↓

Analogs

37985065
37985065
44514068
44514068

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Popular Name: 1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-N-(cyclobutylmethyl)methanamine 1-(8-chloro-2,3-dihydro-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) 2.85 7.02 -46.5 2 3 1 35 268.764 4 ↓

Analogs

37984991
37984991

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Popular Name: N-(cyclobutylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine N-(cyclobutylmethyl)-1-(2,3-dihy…

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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) 2.05 6.48 -44.09 2 3 1 35 234.319 4 ↓

Analogs

44511602
44511602
44511603
44511603
44515530
44515530
44515532
44515532

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Popular Name: (1S)-N-(cyclobutylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1S)-N-(cyclobutylmethyl)-1-(2,3…

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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) 2.61 7.1 -42.43 2 3 1 35 248.346 4 ↓

Analogs

44511602
44511602
44511603
44511603
44515530
44515530
44515532
44515532

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclobutylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (1R)-N-(cyclobutylmethyl)-1-(2,3…

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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) 2.61 7.09 -42.37 2 3 1 35 248.346 4 ↓

Parameters Provided:

ring.id = 217208
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 = 217208 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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