UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36997431
36997431
36997432
36997432
36997433
36997433

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Popular Name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(3-pyridyl)ethyl]ethanamine (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) 2.29 6.96 -45.53 2 4 1 48 285.367 4 ↓

Analogs

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Popular Name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(3-pyridyl)ethyl]ethanamine (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) 2.29 7.04 -46.31 2 4 1 48 285.367 4 ↓

Analogs

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(3-pyridyl)ethyl]ethanamine (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) 2.29 7.04 -46.29 2 4 1 48 285.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(3-pyridyl)ethyl]ethanamine (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) 2.29 6.96 -47.46 2 4 1 48 285.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-pyridyl)ethanamine (1R)-N-(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) 1.73 6.34 -48.82 2 4 1 48 271.34 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-pyridyl)ethanamine (1S)-N-(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) 1.73 6.34 -49.04 2 4 1 48 271.34 4 ↓

Analogs

36770749
36770749

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Popular Name: 1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-pyridylmethyl)methanamine 1-(5-methoxy-2,3-dihydro-1,4-ben…

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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) 1.15 5.5 -56.58 2 5 1 57 287.339 5 ↓
Hi High (pH 8-9.5) 1.15 4.07 -11.69 1 5 0 53 286.331 5 ↓

Analogs

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Popular Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-pyridyl)methanamine N-[(5-chloro-2,3-dihydro-1,4-ben…

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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) 1.97 6.13 -54.79 2 4 1 48 291.758 4 ↓
Hi High (pH 8-9.5) 1.97 4.72 -8.45 1 4 0 43 290.75 4 ↓

Analogs

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Popular Name: (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(3-pyridylmethyl)butan-2-amine (2R)-N-(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) 2.62 8.72 -42.87 1 4 1 36 313.421 6 ↓
Hi High (pH 8-9.5) 2.62 6.36 -7.91 0 4 0 35 312.413 6 ↓

Analogs

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Popular Name: (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(3-pyridylmethyl)butan-2-amine (2S)-N-(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) 2.62 8.66 -43.12 1 4 1 36 313.421 6 ↓
Hi High (pH 8-9.5) 2.62 6.55 -8.31 0 4 0 35 312.413 6 ↓

Analogs

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Popular Name: (1S)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-pyridyl)ethanamine (1S)-N-[(5-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) 2.66 6.9 -50.13 2 4 1 48 350.236 4 ↓
Hi High (pH 8-9.5) 2.66 5.77 -7.96 1 4 0 43 349.228 4 ↓

Analogs

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Popular Name: (1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-pyridyl)ethanamine (1R)-N-[(5-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) 2.66 6.9 -50.18 2 4 1 48 350.236 4 ↓
Hi High (pH 8-9.5) 2.66 5.79 -8.74 1 4 0 43 349.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(3-pyridyl)methanamine N-[(5-bromo-2,3-dihydro-1,4-benz…

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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) 2.10 6.29 -53.78 2 4 1 48 336.209 4 ↓
Mid Mid (pH 6-8) 2.10 4.93 -8.63 1 4 0 43 335.201 4 ↓

Parameters Provided:

ring.id = 25114
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 = 25114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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