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Analogs

19821502
19821502
35765912
35765912
35765913
35765913

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

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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) 0.36 5.92 -36.48 3 4 1 49 277.388 4 ↓
Mid Mid (pH 6-8) 0.36 6.23 -124.98 4 4 2 51 278.396 4 ↓

Analogs

19821502
19821502
35765912
35765912
35765913
35765913

Draw Identity 99% 90% 80% 70%

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

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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) 0.36 6.58 -36.43 3 4 1 49 277.388 4 ↓
Mid Mid (pH 6-8) 0.36 6.24 -125.14 4 4 2 51 278.396 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanecarbonitrile (1S,2R)-2-[2-(2,3-dihydro-1,4-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) 2.46 7.49 -46.61 2 4 1 59 273.356 4 ↓
Hi High (pH 8-9.5) 2.46 6.3 -9.23 1 4 0 54 272.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanecarbonitrile (1S,2S)-2-[2-(2,3-dihydro-1,4-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) 2.46 7.28 -55.56 2 4 1 59 273.356 4 ↓
Hi High (pH 8-9.5) 2.46 6.13 -10.17 1 4 0 54 272.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanecarbonitrile (1R,2R)-2-[2-(2,3-dihydro-1,4-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) 2.46 7.35 -58.41 2 4 1 59 273.356 4 ↓
Hi High (pH 8-9.5) 2.46 6.12 -9.94 1 4 0 54 272.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanecarbonitrile (1R,2S)-2-[2-(2,3-dihydro-1,4-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) 2.46 7.45 -48.79 2 4 1 59 273.356 4 ↓
Hi High (pH 8-9.5) 2.46 6.51 -9.54 1 4 0 54 272.348 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanol (1S,2R)-2-[2-(2,3-dihydro-1,4-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) 1.66 4.23 -40.05 3 4 1 55 264.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanol (1S,2S)-2-[2-(2,3-dihydro-1,4-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) 1.66 3.77 -45.5 3 4 1 55 264.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanol (1R,2R)-2-[2-(2,3-dihydro-1,4-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) 1.66 3.77 -45.66 3 4 1 55 264.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentanol (1R,2S)-2-[2-(2,3-dihydro-1,4-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) 1.66 4.11 -41.02 3 4 1 55 264.345 4 ↓

Parameters Provided:

ring.id = 26428
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 = 26428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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