UCSF
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Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]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) 0.99 2.37 -54.33 3 5 1 59 279.36 5 ↓
Mid Mid (pH 6-8) 0.99 4.39 -122.72 4 5 2 60 280.368 5 ↓

Analogs

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]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) 0.99 2.27 -55.16 3 5 1 59 279.36 5 ↓
Mid Mid (pH 6-8) 0.99 4.05 -124.05 4 5 2 60 280.368 5 ↓

Analogs

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Popular Name: (1R)-1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diam (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) 1.60 2.86 -56.54 3 5 1 59 313.805 5 ↓
Mid Mid (pH 6-8) 1.60 4.91 -126.34 4 5 2 60 314.813 5 ↓

Analogs

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Popular Name: (1R)-1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diam (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) 1.60 3.74 -49.29 3 5 1 59 313.805 5 ↓
Mid Mid (pH 6-8) 1.60 4.87 -131.29 4 5 2 60 314.813 5 ↓

Analogs

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Popular Name: (1R)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diami (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) 1.73 2.96 -56.31 3 5 1 59 358.256 5 ↓
Mid Mid (pH 6-8) 1.73 5.02 -126.19 4 5 2 60 359.264 5 ↓

Analogs

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Popular Name: (1R)-1-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diami (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) 1.73 3.85 -48.97 3 5 1 59 358.256 5 ↓
Mid Mid (pH 6-8) 1.73 4.98 -131.16 4 5 2 60 359.264 5 ↓

Analogs

42814805
42814805
42814812
42814812

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Popular Name: (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(7-chloro-1,3-benzodioxo…

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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) 2.70 5.51 -45.59 2 4 1 44 284.763 4 ↓

Analogs

42814805
42814805
42814812
42814812

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(7-chloro-1,3-benzodioxo…

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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) 2.70 5.24 -45.24 2 4 1 44 284.763 4 ↓

Analogs

42814805
42814805
42814812
42814812

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(7-chloro-1,3-benzodioxo…

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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) 2.70 5.26 -45.61 2 4 1 44 284.763 4 ↓

Analogs

42814805
42814805
42814812
42814812

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(7-chloro-1,3-benzodioxo…

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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) 2.70 5.49 -45.38 2 4 1 44 284.763 4 ↓

Analogs

42814827
42814827
42814832
42814832

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Popular Name: (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(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) 2.83 5.62 -45.34 2 4 1 44 329.214 4 ↓

Analogs

42814827
42814827
42814832
42814832

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[(2S)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(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) 2.83 5.34 -45 2 4 1 44 329.214 4 ↓

Analogs

42814827
42814827
42814832
42814832

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1S)-N-[(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) 2.83 5.37 -45.45 2 4 1 44 329.214 4 ↓

Analogs

42814827
42814827
42814832
42814832

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-[(2R)-tetrahydrofuran-2-yl]ethanamine (1R)-N-[(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) 2.83 5.6 -45.07 2 4 1 44 329.214 4 ↓

Parameters Provided:

ring.id = 541545
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 = 541545 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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