UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(3-bromophenyl)methyl]-1-oxid…

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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) 0.73 7.41 -32 1 4 0 55 307.147 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(1S)-1-(4-tert-butylphenyl)et…

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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) 2.21 9.95 -33.06 1 4 0 55 298.386 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(1R)-1-(4-tert-butylphenyl)et…

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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) 2.21 9.94 -33.22 1 4 0 55 298.386 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 0.36 9.02 -38.76 0 6 0 72 300.314 5 ↓

Analogs

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Popular Name: N-[(2-chloro-4-fluoro-phenyl)methyl]-N-(2-methoxyethyl)-1-oxido-pyridin-1-ium-2-carboxamide N-[(2-chloro-4-fluoro-phenyl)met…

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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) 0.94 7.19 -20.09 0 5 0 55 338.766 6 ↓

Analogs

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Popular Name: ethyl 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) -0.41 9.91 -39.91 1 6 0 81 332.331 7 ↓

Analogs

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Popular Name: N-[(4-methylsulfanylphenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(4-methylsulfanylphenyl)methy…

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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) 0.38 7.81 -32.45 1 4 0 55 274.345 4 ↓

Analogs

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Popular Name: N-benzyl-N-(cyanomethyl)-1-oxido-pyridin-1-ium-2-carboxamide N-benzyl-N-(cyanomethyl)-1-oxido…

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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) -0.02 8.91 -34.61 0 5 0 70 267.288 4 ↓

Analogs

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Popular Name: N-[(2-nitrophenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(2-nitrophenyl)methyl]-1-oxid…

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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) -0.14 7.59 -38 1 7 0 100 273.248 4 ↓

Analogs

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Popular Name: N-(1-methyl-1-phenyl-ethyl)-1-oxido-pyridin-1-ium-2-carboxamide N-(1-methyl-1-phenyl-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) 0.95 7.91 -31.54 1 4 0 55 256.305 3 ↓

Analogs

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Popular Name: N-[(3-methoxy-4-methyl-phenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(3-methoxy-4-methyl-phenyl)me…

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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) 0.38 6.84 -32.68 1 5 0 64 272.304 4 ↓

Analogs

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Popular Name: N-[(4-hydroxy-3-methoxy-phenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(4-hydroxy-3-methoxy-phenyl)m…

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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) -0.72 3.92 -33.99 2 6 0 84 274.276 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(1S)-1-(4-methylsulfanylpheny…

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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) 0.94 8.64 -33.41 1 4 0 55 288.372 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(1R)-1-(4-methylsulfanylpheny…

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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) 0.94 8.64 -33.57 1 4 0 55 288.372 4 ↓

Analogs

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Popular Name: N-[(3-hydroxy-4-methoxy-phenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(3-hydroxy-4-methoxy-phenyl)m…

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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) -0.72 3.93 -34.39 2 6 0 84 274.276 4 ↓

Analogs

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Popular Name: N-[(3-nitrophenyl)methyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[(3-nitrophenyl)methyl]-1-oxid…

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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) -0.12 7.51 -36.55 1 7 0 100 273.248 4 ↓

Parameters Provided:

ring.id = 29768
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 = 29768 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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