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Analogs

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Popular Name: (1R)-1-(7-chloro-1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(7-chloro-1,3-benzodioxol…

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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) 2.27 4.53 -55.18 3 4 1 49 297.806 5 ↓
Lo Low (pH 4.5-6) 2.27 6.23 -131.38 4 4 2 51 298.814 5 ↓

Analogs

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Popular Name: (1S)-1-(7-chloro-1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(7-chloro-1,3-benzodioxol…

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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) 2.27 4.3 -55.92 3 4 1 49 297.806 5 ↓
Lo Low (pH 4.5-6) 2.27 6.14 -131.94 4 4 2 51 298.814 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 1.66 3.66 -48.05 3 4 1 49 263.361 5 ↓
Lo Low (pH 4.5-6) 1.66 5.62 -128.96 4 4 2 51 264.369 5 ↓

Analogs

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 1.66 3.74 -47.39 3 4 1 49 263.361 5 ↓
Lo Low (pH 4.5-6) 1.66 5.72 -128.18 4 4 2 51 264.369 5 ↓

Analogs

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Popular Name: (1R)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1R)-1-(7-bromo-1,3-benzodioxol-…

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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) 2.40 4.64 -55.03 3 4 1 49 342.257 5 ↓
Lo Low (pH 4.5-6) 2.40 6.33 -131.22 4 4 2 51 343.265 5 ↓

Analogs

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Popular Name: (1S)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)-N-methyl-ethane-1,2-diamine (1S)-1-(7-bromo-1,3-benzodioxol-…

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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) 2.40 4.4 -55.73 3 4 1 49 342.257 5 ↓
Lo Low (pH 4.5-6) 2.40 6.24 -131.8 4 4 2 51 343.265 5 ↓

Analogs

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Popular Name: 1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)methanamine 1-(1,3-benzodioxol-5-yl)-N-(cycl…

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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) 2.43 5.98 -46.97 2 3 1 35 220.292 4 ↓

Analogs

37985012
37985012

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Popular Name: 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)methanamine 1-(7-bromo-1,3-benzodioxol-5-yl)…

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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) 3.17 6.6 -48.99 2 3 1 35 299.188 4 ↓

Analogs

44513499
44513499
44516187
44516187
44517661
44517661
45628982
45628982
45628983
45628983

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Popular Name: 1-(7-chloro-1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)methanamine 1-(7-chloro-1,3-benzodioxol-5-yl…

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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) 3.04 6.49 -49.24 2 3 1 35 254.737 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine (1S)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 2.99 6.61 -44.96 2 3 1 35 234.319 4 ↓

Analogs

44511719
44511719
44511721
44511721

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine (1R)-1-(1,3-benzodioxol-5-yl)-N-…

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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) 2.99 6.6 -45.09 2 3 1 35 234.319 4 ↓

Parameters Provided:

ring.id = 217248
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 = 217248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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