UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35500921
35500921

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Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(5-methyl-2-furyl)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) 3.00 6.61 -38.32 2 4 1 48 339.209 3 ↓
Hi High (pH 8-9.5) 3.00 5.47 -6.95 1 4 0 44 338.201 3 ↓

Analogs

35500920
35500920

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Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(5-methyl-2-furyl)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) 3.00 6.4 -37.48 2 4 1 48 339.209 3 ↓
Hi High (pH 8-9.5) 3.00 5.64 -6.55 1 4 0 44 338.201 3 ↓

Analogs

35500925
35500925

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Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-furyl)-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) 2.78 5.79 -38.8 2 4 1 48 325.182 3 ↓
Hi High (pH 8-9.5) 2.78 4.81 -6.25 1 4 0 44 324.174 3 ↓

Analogs

35500924
35500924

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Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-furyl)-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) 2.78 5.56 -38 2 4 1 48 325.182 3 ↓
Hi High (pH 8-9.5) 2.78 4.62 -6.64 1 4 0 44 324.174 3 ↓

Analogs

35500933
35500933

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Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-methyl-2-furyl)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) 3.15 6.39 -38.36 2 4 1 48 339.209 3 ↓
Hi High (pH 8-9.5) 3.15 4.97 -6.7 1 4 0 44 338.201 3 ↓

Analogs

35500932
35500932

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Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-methyl-2-furyl)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) 3.15 6.28 -38.66 2 4 1 48 339.209 3 ↓
Hi High (pH 8-9.5) 3.15 5.03 -6.21 1 4 0 44 338.201 3 ↓

Analogs

35500937
35500937

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Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromo-2-furyl)-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) 3.71 6.52 -39.63 2 4 1 48 404.078 3 ↓
Hi High (pH 8-9.5) 3.71 5.55 -5.49 1 4 0 44 403.07 3 ↓

Analogs

35500936
35500936

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Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromo-2-furyl)-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) 3.71 6.29 -38.74 2 4 1 48 404.078 3 ↓
Hi High (pH 8-9.5) 3.71 5.35 -6.01 1 4 0 44 403.07 3 ↓

Analogs

35501303
35501303

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Popular Name: (1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(5-methyl-2-furyl)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) 2.87 6.58 -38.73 2 4 1 48 294.758 3 ↓
Hi High (pH 8-9.5) 2.87 5.47 -7.05 1 4 0 44 293.75 3 ↓

Analogs

35501302
35501302

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Popular Name: (1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(5-methyl-2-furyl)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) 2.87 6.38 -37.81 2 4 1 48 294.758 3 ↓
Hi High (pH 8-9.5) 2.87 5.63 -6.53 1 4 0 44 293.75 3 ↓

Analogs

35501307
35501307

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Popular Name: (1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-furyl)-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) 2.65 5.76 -39.11 2 4 1 48 280.731 3 ↓
Hi High (pH 8-9.5) 2.65 4.79 -6.28 1 4 0 44 279.723 3 ↓

Analogs

35501306
35501306

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Popular Name: (1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-furyl)-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) 2.65 5.54 -38.29 2 4 1 48 280.731 3 ↓
Hi High (pH 8-9.5) 2.65 4.59 -6.66 1 4 0 44 279.723 3 ↓

Analogs

35501315
35501315

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Popular Name: (1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-methyl-2-furyl)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) 3.02 6.3 -38.69 2 4 1 48 294.758 3 ↓
Hi High (pH 8-9.5) 3.02 4.86 -6.66 1 4 0 44 293.75 3 ↓

Analogs

35501314
35501314

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Popular Name: (1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-methyl-2-furyl)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) 3.02 5.94 -38.2 2 4 1 48 294.758 3 ↓
Hi High (pH 8-9.5) 3.02 5.26 -6.6 1 4 0 44 293.75 3 ↓

Analogs

35501319
35501319

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Popular Name: (1R)-1-(5-bromo-2-furyl)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-methanamine (1R)-1-(5-bromo-2-furyl)-1-(6-ch…

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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) 3.58 6.49 -40.14 2 4 1 48 359.627 3 ↓
Hi High (pH 8-9.5) 3.58 5.52 -5.44 1 4 0 44 358.619 3 ↓

Analogs

35501318
35501318

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Popular Name: (1S)-1-(5-bromo-2-furyl)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-methanamine (1S)-1-(5-bromo-2-furyl)-1-(6-ch…

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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) 3.58 6.27 -39.19 2 4 1 48 359.627 3 ↓
Hi High (pH 8-9.5) 3.58 5.32 -6.04 1 4 0 44 358.619 3 ↓

Analogs

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Popular Name: (S)-(4,5-dibromo-2-furyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (S)-(4,5-dibromo-2-furyl)-(2,3-d…

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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) 3.29 4.6 -7.2 1 4 0 52 390.027 2 ↓

Analogs

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Popular Name: (R)-(4,5-dibromo-2-furyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol (R)-(4,5-dibromo-2-furyl)-(2,3-d…

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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) 3.29 4.5 -7.31 1 4 0 52 390.027 2 ↓

Parameters Provided:

ring.id = 18231
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 = 18231 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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