UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35501031
35501031
35500978
35500978
35500979
35500979
35500980
35500980
35500981
35500981

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Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-cyclobutyl-N-methyl-methanamine (1R)-1-(6-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) 2.97 6.1 -40.16 2 3 1 35 313.215 3 ↓
Hi High (pH 8-9.5) 2.97 4.92 -4.4 1 3 0 30 312.207 3 ↓

Analogs

35500978
35500978
35500979
35500979
35500980
35500980
35500981
35500981
35501030
35501030

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Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-cyclobutyl-N-methyl-methanamine (1S)-1-(6-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) 2.97 6.42 -34.45 2 3 1 35 313.215 3 ↓
Hi High (pH 8-9.5) 2.97 4.9 -3.9 1 3 0 30 312.207 3 ↓

Analogs

35501413
35501413
35501360
35501360
35501361
35501361
35501362
35501362
35501363
35501363

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Popular Name: (1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-cyclobutyl-N-methyl-methanamine (1R)-1-(6-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) 2.84 6.01 -40.43 2 3 1 35 268.764 3 ↓

Analogs

35501360
35501360
35501361
35501361
35501362
35501362
35501363
35501363
35501412
35501412

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Popular Name: (1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-cyclobutyl-N-methyl-methanamine (1S)-1-(6-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) 2.84 6.32 -35.05 2 3 1 35 268.764 3 ↓

Analogs

19726250
19726250

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Popular Name: (2S)-2-cyclobutyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (2S)-2-cyclobutyl-2-(2,3-dihydro…

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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) 1.74 4.98 -51.67 3 3 1 46 234.319 3 ↓

Analogs

19726249
19726249

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Popular Name: (2R)-2-cyclobutyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (2R)-2-cyclobutyl-2-(2,3-dihydro…

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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) 1.74 4.77 -47.42 3 3 1 46 234.319 3 ↓

Analogs

19726536
19726536

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Popular Name: (2S)-2-cyclobutyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic (2S)-2-cyclobutyl-2-(2,3-dihydro…

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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) 2.18 6.53 -51.22 0 4 -1 59 247.27 3 ↓

Analogs

19726535
19726535

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Popular Name: (2R)-2-cyclobutyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic (2R)-2-cyclobutyl-2-(2,3-dihydro…

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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) 2.18 6.54 -50.2 0 4 -1 59 247.27 3 ↓

Analogs

40247306
40247306
40247307
40247307
40247308
40247308
40247309
40247309
32103616
32103616

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Popular Name: (R)-cyclobutyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (R)-cyclobutyl(2,3-dihydro-1,4-b…

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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) 1.68 4 -6.3 1 3 0 39 220.268 2 ↓

Analogs

40247306
40247306
40247307
40247307
40247308
40247308
40247309
40247309
32103616
32103616

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Popular Name: (S)-cyclobutyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (S)-cyclobutyl(2,3-dihydro-1,4-b…

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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) 1.68 4.33 -6.01 1 3 0 39 220.268 2 ↓

Parameters Provided:

ring.id = 18249
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 = 18249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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