UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39174831
39174831
39174832
39174832
39174839
39174839
39174840
39174840
42556747
42556747

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethyl-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) 0.09 5.18 -39.11 3 4 1 49 249.334 5 ↓
Mid Mid (pH 6-8) 0.09 5.26 -125.3 4 4 2 51 250.342 5 ↓

Analogs

42556747
42556747
42556750
42556750

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethyl-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) 0.09 5.17 -35.48 3 4 1 49 249.334 5 ↓
Mid Mid (pH 6-8) 0.09 5.55 -128.66 4 4 2 51 250.342 5 ↓

Analogs

39174831
39174831
39174832
39174832
39174839
39174839
39174840
39174840
42556747
42556747

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-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) -0.29 4.53 -38.07 3 4 1 49 235.307 4 ↓
Mid Mid (pH 6-8) -0.29 4.6 -124.56 4 4 2 51 236.315 4 ↓

Analogs

39174831
39174831
39174832
39174832
39174839
39174839
39174840
39174840
42556747
42556747

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-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) -0.29 4.55 -40.01 3 4 1 49 235.307 4 ↓
Mid Mid (pH 6-8) -0.29 4.87 -130.83 4 4 2 51 236.315 4 ↓

Analogs

39174831
39174831
39174832
39174832
39174839
39174839
39174840
39174840
42556747
42556747

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-propyl-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) 0.59 5.92 -37.73 3 4 1 49 263.361 6 ↓
Mid Mid (pH 6-8) 0.59 6.27 -130.93 4 4 2 51 264.369 6 ↓

Analogs

39174831
39174831
39174832
39174832
39174839
39174839
39174840
39174840
42556747
42556747

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-propyl-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) 0.59 6.03 -38.98 3 4 1 49 263.361 6 ↓
Mid Mid (pH 6-8) 0.59 6.37 -130.98 4 4 2 51 264.369 6 ↓

Analogs

42250048
42250048

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(isobutyl)amino]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 2.53 6.34 -39.76 2 4 1 43 278.372 6 ↓

Analogs

42250044
42250044

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(isobutyl)amino]ethanol (1S)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 2.53 6.09 -39.32 2 4 1 43 278.372 6 ↓

Analogs

42250508
42250508

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 2.85 6.38 -41.12 2 4 1 43 278.372 7 ↓

Analogs

42250503
42250503

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanol (1S)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 2.85 6.38 -39.84 2 4 1 43 278.372 7 ↓

Analogs

42250745
42250745
44130696
44130696
44130699
44130699
42246867
42246867
42246870
42246870

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 1.41 4.26 -40.69 2 4 1 43 236.291 4 ↓

Analogs

44130696
44130696
44130699
44130699
42250740
42250740
42246867
42246867
42246870
42246870

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol (1S)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 1.41 4.18 -40.27 2 4 1 43 236.291 4 ↓

Analogs

42250927
42250927

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Popular Name: (1R)-1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(2-methoxyethyl)amino]ethanol (1R)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 1.40 4.01 -39.09 2 5 1 52 280.344 7 ↓

Analogs

42250922
42250922

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Popular Name: (1S)-1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(2-methoxyethyl)amino]ethanol (1S)-1-(1,3-benzodioxol-5-yl)-2-…

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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) 1.40 4.01 -38.47 2 5 1 52 280.344 7 ↓

Parameters Provided:

ring.id = 30812
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 = 30812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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