UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-3-nitro-pyridin-2-one 1-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 1.23 7.36 -25.52 0 7 0 86 282.687 3 ↓

Analogs

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Popular Name: 3-amino-1-[(1-methylpyrazol-4-yl)methyl]pyridin-2-one 3-amino-1-[(1-methylpyrazol-4-yl…

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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) -0.27 2.98 -15.73 2 5 0 66 204.233 2 ↓

Analogs

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Popular Name: 6-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-pyridine-3-carboxylic 6-methyl-1-[(1-methylpyrazol-4-y…

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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 6.7 -70.67 0 6 -1 80 246.246 3 ↓

Analogs

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Popular Name: 1-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-2-oxo-pyridine-3-carboxylic 1-[(1-ethylpyrazol-4-yl)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 7.63 -70.63 0 6 -1 80 260.273 4 ↓

Analogs

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Popular Name: 4,6-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2-oxo-pyridine-3-carboxylic 4,6-dimethyl-1-[(1-methylpyrazol…

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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 7.25 -70.69 0 6 -1 80 260.273 3 ↓

Analogs

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Popular Name: 1-[(1-ethylpyrazol-4-yl)methyl]-4,6-dimethyl-2-oxo-pyridine-3-carboxylic 1-[(1-ethylpyrazol-4-yl)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) 1.12 8.19 -71.06 0 6 -1 80 274.3 4 ↓

Analogs

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Popular Name: 1-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-pyridin-2-one 1-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 1.72 6.54 -13.03 0 4 0 40 251.717 2 ↓

Analogs

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Popular Name: 1-[(5-amino-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-pyridin-2-one 1-[(5-amino-1,3-dimethyl-pyrazol…

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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) 0.53 5.44 -34.04 3 5 1 67 233.295 2 ↓
Hi High (pH 8-9.5) 0.53 5.31 -12.06 2 5 0 66 232.287 2 ↓

Analogs

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Popular Name: 1-[[1,3-dimethyl-5-(methylamino)pyrazol-4-yl]methyl]-3-methyl-pyridin-2-one 1-[[1,3-dimethyl-5-(methylamino)…

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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) 0.90 6.1 -33.86 2 5 1 53 247.322 3 ↓
Hi High (pH 8-9.5) 0.90 5.97 -12.44 1 5 0 52 246.314 3 ↓

Analogs

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Popular Name: 1-[[5-(ethylamino)-1,3-dimethyl-pyrazol-4-yl]methyl]-3-methyl-pyridin-2-one 1-[[5-(ethylamino)-1,3-dimethyl-…

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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) 1.28 6.63 -31.44 2 5 1 53 261.349 4 ↓
Mid Mid (pH 6-8) 1.28 6.5 -14.46 1 5 0 52 260.341 4 ↓

Analogs

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Popular Name: 1-[[1,3-dimethyl-5-(propylamino)pyrazol-4-yl]methyl]-3-methyl-pyridin-2-one 1-[[1,3-dimethyl-5-(propylamino)…

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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 7.39 -31.65 2 5 1 53 275.376 5 ↓
Mid Mid (pH 6-8) 1.78 7.26 -14.22 1 5 0 52 274.368 5 ↓

Analogs

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Popular Name: 1-[(5-hydrazino-1,3-dimethyl-pyrazol-4-yl)methyl]-3-methyl-pyridin-2-one 1-[(5-hydrazino-1,3-dimethyl-pyr…

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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) 0.29 5.09 -35.23 4 6 1 79 248.31 3 ↓
Mid Mid (pH 6-8) 0.46 4.96 -23.9 3 6 0 81 247.302 2 ↓

Parameters Provided:

ring.id = 10453
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 = 10453 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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