UCSF
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Analogs

19725911
19725911
19821502
19821502
20226394
20226394
23069535
23069535

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Popular Name: (1R)-N'-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-ethane-1,2-diamine (1R)-N'-cyclopropyl-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) -0.29 5.67 -35.17 3 4 1 49 263.361 5 ↓
Mid Mid (pH 6-8) -0.29 5.75 -120.87 4 4 2 51 264.369 5 ↓

Analogs

19725911
19725911
19821502
19821502
20226394
20226394
23069535
23069535

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-ethane-1,2-diamine (1S)-N'-cyclopropyl-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) -0.29 5.74 -36.72 3 4 1 49 263.361 5 ↓
Mid Mid (pH 6-8) -0.29 6.04 -124.35 4 4 2 51 264.369 5 ↓

Analogs

19725911
19725911
19821502
19821502
20226394
20226394
23069535
23069535

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyl-ethane-1,2-diamine (1R)-N'-cyclopropyl-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) -0.67 5.01 -36.09 3 4 1 49 249.334 4 ↓
Mid Mid (pH 6-8) -0.67 5.09 -120.2 4 4 2 51 250.342 4 ↓

Analogs

19725911
19725911
19821502
19821502
20226394
20226394
23069535
23069535

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.67 5.04 -38.43 3 4 1 49 249.334 4 ↓
Mid Mid (pH 6-8) -0.67 5.36 -126.44 4 4 2 51 250.342 4 ↓

Analogs

19725911
19725911
19821502
19821502
20226394
20226394
23069535
23069535

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.21 6.42 -37.57 3 4 1 49 277.388 6 ↓
Mid Mid (pH 6-8) 0.21 6.75 -126.47 4 4 2 51 278.396 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.21 6.4 -34.22 3 4 1 49 277.388 6 ↓
Mid Mid (pH 6-8) 0.21 6.86 -126.54 4 4 2 51 278.396 6 ↓

Analogs

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Popular Name: (1S)-1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopropylamino)ethanol (1S)-1-(8-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) 1.59 3.34 -43.44 3 4 1 55 270.736 4 ↓

Analogs

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Popular Name: (1R)-1-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopropylamino)ethanol (1R)-1-(8-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) 1.59 3.4 -43.41 3 4 1 55 270.736 4 ↓

Analogs

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Popular Name: (1S)-1-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopropylamino)ethanol (1S)-1-(8-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) 1.72 3.46 -43.17 3 4 1 55 315.187 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(cyclopropylamino)ethanol (1R)-1-(8-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) 1.72 3.52 -43.18 3 4 1 55 315.187 4 ↓

Parameters Provided:

ring.id = 35583
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 = 35583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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