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Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-1-phenyl-propan-1-amine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.07 8.75 -36.43 2 3 1 35 284.379 5 ↓
Hi High (pH 8-9.5) 4.07 7.69 -5.68 1 3 0 30 283.371 5 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-1-phenyl-propan-1-amine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.07 8.58 -39.68 2 3 1 35 284.379 5 ↓
Hi High (pH 8-9.5) 4.07 7.5 -6.82 1 3 0 30 283.371 5 ↓

Analogs

37997459
37997459

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Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluoro-4-methyl-phenyl)methanamine N-(1,3-benzodioxol-4-ylmethyl)-1…

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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 7.61 -47.91 2 3 1 35 274.315 4 ↓
Hi High (pH 8-9.5) 3.30 6.25 -9 1 3 0 30 273.307 4 ↓

Analogs

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Popular Name: (2S)-2-(1,3-benzodioxol-4-ylmethylamino)-2-phenyl-ethanol (2S)-2-(1,3-benzodioxol-4-ylmeth…

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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) 2.31 4.44 -39.98 3 4 1 55 272.324 5 ↓
Hi High (pH 8-9.5) 2.31 3.35 -9.02 2 4 0 51 271.316 5 ↓

Analogs

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Popular Name: (2R)-2-(1,3-benzodioxol-4-ylmethylamino)-2-phenyl-ethanol (2R)-2-(1,3-benzodioxol-4-ylmeth…

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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) 2.31 4.45 -41.1 3 4 1 55 272.324 5 ↓
Hi High (pH 8-9.5) 2.31 3.25 -8.5 2 4 0 51 271.316 5 ↓

Analogs

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Popular Name: 4-[[1,3-benzodioxol-4-ylmethyl(ethyl)amino]methyl]-N-methyl-benzamide 4-[[1,3-benzodioxol-4-ylmethyl(e…

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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) 2.58 7.64 -47.11 2 5 1 52 327.404 6 ↓
Hi High (pH 8-9.5) 2.58 5.48 -12.16 1 5 0 51 326.396 6 ↓

Analogs

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Popular Name: (3R)-3-(1,3-benzodioxol-4-ylmethylamino)-3-phenyl-propanenitrile (3R)-3-(1,3-benzodioxol-4-ylmeth…

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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) 1.50 6.66 -9.77 1 4 0 54 280.327 5 ↓
Mid Mid (pH 6-8) 1.50 7.9 -46.3 2 4 1 59 281.335 5 ↓

Analogs

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Popular Name: (3S)-3-(1,3-benzodioxol-4-ylmethylamino)-3-phenyl-propanenitrile (3S)-3-(1,3-benzodioxol-4-ylmeth…

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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) 1.50 6.65 -9.99 1 4 0 54 280.327 5 ↓
Mid Mid (pH 6-8) 1.50 7.9 -47.47 2 4 1 59 281.335 5 ↓

Analogs

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Popular Name: 3-[(1,3-benzodioxol-4-ylmethylamino)methyl]-N-methyl-benzenesulfonamide 3-[(1,3-benzodioxol-4-ylmethylam…

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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) 1.80 3.07 -55.39 3 6 1 81 335.405 6 ↓
Hi High (pH 8-9.5) 1.80 1.71 -14.57 2 6 0 77 334.397 6 ↓

Analogs

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Popular Name: [2-[(1,3-benzodioxol-4-ylmethylamino)methyl]phenyl]methanol [2-[(1,3-benzodioxol-4-ylmethyla…

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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 4.35 -47.85 3 4 1 55 272.324 5 ↓
Hi High (pH 8-9.5) 2.05 2.97 -9.69 2 4 0 51 271.316 5 ↓

Analogs

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Popular Name: N-(1,3-benzodioxol-4-ylmethyl)-1-(2,4-dimethylphenyl)methanamine N-(1,3-benzodioxol-4-ylmethyl)-1…

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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) 3.59 8.21 -42.52 2 3 1 35 270.352 4 ↓
Hi High (pH 8-9.5) 3.59 6.83 -7.55 1 3 0 30 269.344 4 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-2-methoxy-phenoxy]ethanol 2-[4-[(1S)-1-(1,3-benzodioxol-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) 2.34 4.58 -50.19 3 6 1 74 346.403 8 ↓
Mid Mid (pH 6-8) 2.34 3.46 -12.75 2 6 0 69 345.395 8 ↓

Analogs

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3,4-dimethoxyphenyl)ethanamine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 2.97 6.74 -47.29 2 5 1 54 316.377 6 ↓
Mid Mid (pH 6-8) 2.97 5.62 -9.81 1 5 0 49 315.369 6 ↓

Analogs

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3,4-dimethoxyphenyl)ethanamine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 2.97 6.74 -47.7 2 5 1 54 316.377 6 ↓
Mid Mid (pH 6-8) 2.97 5.61 -11.26 1 5 0 49 315.369 6 ↓

Analogs

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Popular Name: 2-[(1,3-benzodioxol-4-ylmethylamino)methyl]-6-bromo-phenol 2-[(1,3-benzodioxol-4-ylmethylam…

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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) 3.26 4.78 -44.87 3 4 1 55 337.193 4 ↓
Hi High (pH 8-9.5) 3.26 5.54 -31.41 2 4 0 58 336.185 4 ↓
Hi High (pH 8-9.5) 3.26 4.16 -41.64 1 4 -1 54 335.177 4 ↓

Analogs

36325058
36325058
36325059
36325059
40437438
40437438
40437439
40437439

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Popular Name: (1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,4-dibromophenyl)ethanamine (1S)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.87 8.69 -42.73 2 3 1 35 414.117 4 ↓
Hi High (pH 8-9.5) 4.87 7.52 -5.63 1 3 0 30 413.109 4 ↓

Analogs

36325058
36325058
36325059
36325059
40437438
40437438
40437439
40437439

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Popular Name: (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,4-dibromophenyl)ethanamine (1R)-N-(1,3-benzodioxol-4-ylmeth…

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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) 4.87 8.69 -43.77 2 3 1 35 414.117 4 ↓
Hi High (pH 8-9.5) 4.87 7.67 -6.57 1 3 0 30 413.109 4 ↓

Parameters Provided:

ring.id = 125012
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 = 125012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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