UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(5-chloro-2-propoxy-phenyl)-1-oxido-pyridin-1-ium-2-carboxamide N-(5-chloro-2-propoxy-phenyl)-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) 1.78 7.97 -32.37 1 5 0 64 306.749 5 ↓
Hi High (pH 8-9.5) 1.85 6.7 -74.16 0 5 -1 70 305.741 5 ↓

Analogs

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Popular Name: N-[4-(2-amino-2-oxo-ethoxy)phenyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[4-(2-amino-2-oxo-ethoxy)pheny…

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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) -0.97 3.98 -46.96 3 7 0 107 287.275 5 ↓

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) 1.14 8.18 -40.72 1 7 0 90 330.34 6 ↓
Hi High (pH 8-9.5) 1.21 6.67 -83.55 0 7 -1 96 329.332 6 ↓

Analogs

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Popular Name: N-(3-fluoro-4-methoxy-phenyl)-1-oxido-pyridin-1-ium-2-carboxamide N-(3-fluoro-4-methoxy-phenyl)-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) 0.39 5.93 -41.57 1 5 0 64 262.24 3 ↓
Hi High (pH 8-9.5) 0.46 4.44 -75 0 5 -1 70 261.232 3 ↓

Analogs

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Popular Name: N-(4-chloro-3-fluoro-phenyl)-1-oxido-pyridin-1-ium-2-carboxamide N-(4-chloro-3-fluoro-phenyl)-1-o…

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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) 1.01 7.14 -32.14 1 4 0 55 266.659 2 ↓
Mid Mid (pH 6-8) 1.08 5.65 -63.1 0 4 -1 61 265.651 2 ↓

Analogs

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Popular Name: N-[3-(cyanomethoxy)phenyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[3-(cyanomethoxy)phenyl]-1-oxi…

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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) 0.06 6.58 -38.23 1 6 0 88 269.26 4 ↓
Hi High (pH 8-9.5) 0.13 5.08 -74.88 0 6 -1 94 268.252 4 ↓

Analogs

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Popular Name: N-[3-chloro-2-(dimethylamino)phenyl]-1-oxido-pyridin-1-ium-2-carboxamide N-[3-chloro-2-(dimethylamino)phe…

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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) 0.93 8.63 -30.85 1 5 0 58 291.738 3 ↓

Analogs

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Popular Name: N-(3,4-difluorophenyl)-N-methyl-1-oxido-pyridin-1-ium-2-carboxamide N-(3,4-difluorophenyl)-N-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) 0.74 6.6 -20.6 0 4 0 46 264.231 2 ↓

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-N-methyl-1-oxido-pyridin-1-ium-2-carboxamide N-(3,5-dimethylphenyl)-N-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) 1.31 7.73 -22.86 0 4 0 46 256.305 2 ↓

Analogs

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Popular Name: N-(5-carbamoyl-2-methyl-phenyl)-1-oxido-pyridin-1-ium-2-carboxamide N-(5-carbamoyl-2-methyl-phenyl)-…

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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) -0.56 3.89 -48.35 3 6 0 98 271.276 3 ↓
Hi High (pH 8-9.5) -0.49 2.82 -86.8 2 6 -1 104 270.268 3 ↓

Parameters Provided:

ring.id = 48823
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 = 48823 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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