UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35497532
35497532

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethyl-3-thienyl)-N-methyl-methanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 2.81 7.52 -43.38 2 3 1 35 290.408 3 ↓
Hi High (pH 8-9.5) 2.81 6.76 -6.05 1 3 0 30 289.4 3 ↓

Analogs

35497530
35497530

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Popular Name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethyl-3-thienyl)-N-methyl-methanamine (1S)-1-(2,3-dihydro-1,4-benzodio…

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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) 2.81 7.76 -43.69 2 3 1 35 290.408 3 ↓
Hi High (pH 8-9.5) 2.81 6.72 -6.19 1 3 0 30 289.4 3 ↓

Analogs

35500923
35500923

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Popular Name: (1S)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-thienyl)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) 3.11 6.57 -41.69 2 3 1 35 341.25 3 ↓
Hi High (pH 8-9.5) 3.11 5.65 -4.96 1 3 0 30 340.242 3 ↓

Analogs

35500922
35500922

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Popular Name: (1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-thienyl)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) 3.11 6.41 -41.19 2 3 1 35 341.25 3 ↓
Hi High (pH 8-9.5) 3.11 5.51 -5.05 1 3 0 30 340.242 3 ↓

Analogs

35501305
35501305

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Popular Name: (1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-thienyl)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) 2.98 6.52 -41.93 2 3 1 35 296.799 3 ↓
Hi High (pH 8-9.5) 2.98 5.65 -4.97 1 3 0 30 295.791 3 ↓

Analogs

35501304
35501304

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Popular Name: (1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-1-(3-thienyl)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) 2.98 6.37 -41.43 2 3 1 35 296.799 3 ↓
Hi High (pH 8-9.5) 2.98 5.48 -5 1 3 0 30 295.791 3 ↓

Analogs

35502126
35502126
35559401
35559401
35559404
35559404

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Popular Name: (1S)-1-(2,5-dichloro-3-thienyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-methanamine (1S)-1-(2,5-dichloro-3-thienyl)-…

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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) 3.97 7.39 -43.98 2 3 1 35 331.244 3 ↓
Hi High (pH 8-9.5) 3.97 6.49 -4.51 1 3 0 30 330.236 3 ↓

Analogs

35559401
35559401
35559404
35559404
35502125
35502125

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Popular Name: (1R)-1-(2,5-dichloro-3-thienyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-methanamine (1R)-1-(2,5-dichloro-3-thienyl)-…

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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) 3.97 7.29 -43.78 2 3 1 35 331.244 3 ↓
Hi High (pH 8-9.5) 3.97 6.43 -4.82 1 3 0 30 330.236 3 ↓

Analogs

35502675
35502675

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Popular Name: (1S)-1-(2,5-dibromo-3-thienyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-methanamine (1S)-1-(2,5-dibromo-3-thienyl)-1…

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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) 4.24 7.54 -43.61 2 3 1 35 420.146 3 ↓
Hi High (pH 8-9.5) 4.24 6.68 -4.53 1 3 0 30 419.138 3 ↓

Analogs

35502672
35502672

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Popular Name: (1R)-1-(2,5-dibromo-3-thienyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-methanamine (1R)-1-(2,5-dibromo-3-thienyl)-1…

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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) 4.24 7.45 -43.49 2 3 1 35 420.146 3 ↓
Hi High (pH 8-9.5) 4.24 6.58 -4.82 1 3 0 30 419.138 3 ↓

Analogs

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Popular Name: (S)-(2,5-dichloro-3-thienyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (S)-(2,5-dichloro-3-thienyl)-(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) 3.60 5.54 -50.66 3 3 1 46 317.217 2 ↓
Hi High (pH 8-9.5) 3.60 5.23 -5.5 2 3 0 44 316.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dichloro-3-thienyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (R)-(2,5-dichloro-3-thienyl)-(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) 3.60 5.57 -50.32 3 3 1 46 317.217 2 ↓
Hi High (pH 8-9.5) 3.60 5.25 -5.79 2 3 0 44 316.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(2,5-dibromo-3-thienyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (S)-(2,5-dibromo-3-thienyl)-(2,3…

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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) 3.86 5.7 -50.23 3 3 1 46 406.119 2 ↓
Hi High (pH 8-9.5) 3.86 5.38 -5.48 2 3 0 44 405.111 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(2,5-dibromo-3-thienyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (R)-(2,5-dibromo-3-thienyl)-(2,3…

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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) 3.86 5.72 -49.87 3 3 1 46 406.119 2 ↓
Hi High (pH 8-9.5) 3.86 5.4 -5.78 2 3 0 44 405.111 2 ↓

Parameters Provided:

ring.id = 17351
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 = 17351 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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