UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2R)-2-(2-chlorophenyl)-2-diethylamino-ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2R)-2-(2-chlorophenyl)-2-die…

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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) 1.64 8.92 -70.66 2 5 1 59 348.854 7 ↓
Mid Mid (pH 6-8) 1.64 7.62 -25.37 1 5 0 58 347.846 7 ↓

Analogs

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Popular Name: N-[(2S)-2-(2-chlorophenyl)-2-diethylamino-ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2S)-2-(2-chlorophenyl)-2-die…

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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) 1.64 8.61 -65.67 2 5 1 59 348.854 7 ↓
Mid Mid (pH 6-8) 1.64 7.76 -24.53 1 5 0 58 347.846 7 ↓

Analogs

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Popular Name: N-[(2R)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2R)-2-dimethylamino-2-(3-flu…

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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) 0.40 5.52 -26.98 1 5 0 58 303.337 5 ↓
Mid Mid (pH 6-8) 0.40 7.18 -68.32 2 5 1 59 304.345 5 ↓

Analogs

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Popular Name: N-[(2S)-2-dimethylamino-2-(3-fluorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2S)-2-dimethylamino-2-(3-flu…

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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) 0.40 4.72 -25.84 1 5 0 58 303.337 5 ↓
Mid Mid (pH 6-8) 0.40 7.2 -69.48 2 5 1 59 304.345 5 ↓

Analogs

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Popular Name: N-[(2R)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2R)-2-diethylamino-2-(3-meth…

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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) 1.04 7.66 -53.13 2 6 1 68 344.435 8 ↓
Hi High (pH 8-9.5) 1.04 5.6 -18.58 1 6 0 67 343.427 8 ↓

Analogs

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Popular Name: N-[(2S)-2-diethylamino-2-(3-methoxyphenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2S)-2-diethylamino-2-(3-meth…

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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) 1.04 7.64 -73.25 2 6 1 68 344.435 8 ↓
Hi High (pH 8-9.5) 1.04 5.69 -27.54 1 6 0 67 343.427 8 ↓

Analogs

41467776
41467776
48392138
48392138
48392140
48392140
31324164
31324164
31324167
31324167

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Popular Name: N-[(2S)-2-hydroxy-2-(p-tolyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2S)-2-hydroxy-2-(p-tolyl)eth…

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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 3.52 -26.55 2 5 0 75 272.304 4 ↓

Analogs

48392138
48392138
48392140
48392140
41467775
41467775

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Popular Name: N-[(2R)-2-hydroxy-2-(p-tolyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2R)-2-hydroxy-2-(p-tolyl)eth…

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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 3.6 -26.45 2 5 0 75 272.304 4 ↓

Analogs

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Popular Name: N-[2-(2,6-difluorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-(2,6-difluorophenyl)ethyl]-…

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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) 0.68 6.06 -27.41 1 4 0 55 278.258 4 ↓

Analogs

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Popular Name: N-[2-(2,6-dichlorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-(2,6-dichlorophenyl)ethyl]-…

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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) 1.71 6.86 -26.51 1 4 0 55 311.168 4 ↓

Analogs

31324164
31324164
31324167
31324167

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Popular Name: N-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2S)-2-(3-fluorophenyl)-2-hyd…

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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) -0.40 2.92 -28.38 2 5 0 75 276.267 4 ↓

Analogs

31324164
31324164
31324167
31324167

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Popular Name: N-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(2R)-2-(3-fluorophenyl)-2-hyd…

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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) -0.40 2.99 -28.13 2 5 0 75 276.267 4 ↓

Analogs

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Popular Name: N-[2-(3,5-dichlorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-(3,5-dichlorophenyl)ethyl]-…

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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 7.02 -19.18 1 4 0 55 311.168 4 ↓

Analogs

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Popular Name: N-[2-(2,3-dichlorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-(2,3-dichlorophenyl)ethyl]-…

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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) 1.71 6.84 -29.66 1 4 0 55 311.168 4 ↓

Analogs

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Popular Name: N-[(1R)-1-methyl-2-(o-tolyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(1R)-1-methyl-2-(o-tolyl)ethy…

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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) 1.18 7.34 -28.18 1 4 0 55 270.332 4 ↓

Analogs

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Popular Name: N-[(1S)-1-methyl-2-(o-tolyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[(1S)-1-methyl-2-(o-tolyl)ethy…

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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) 1.18 7.39 -28.13 1 4 0 55 270.332 4 ↓

Analogs

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Popular Name: N-[2-(2-chlorophenyl)ethyl]-1-oxido-pyridin-1-ium-3-carboxamide N-[2-(2-chlorophenyl)ethyl]-1-ox…

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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) 1.08 6.42 -27.74 1 4 0 55 276.723 4 ↓

Parameters Provided:

ring.id = 102303
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 = 102303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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