UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4126292
4126292

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Popular Name: 1-(5-cyano-2,6-dioxo-4-phenyl-3-piperidinyl)pyridinium 1-(5-cyano-2,6-dioxo-4-phenyl-3-…

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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) -3.97 6.49 -44.12 1 5 1 74 292.318 2 ↓

Analogs

4126292
4126292

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Popular Name: 1-(5-cyano-2,6-dioxo-4-phenyl-3-piperidinyl)pyridinium 1-(5-cyano-2,6-dioxo-4-phenyl-3-…

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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) -3.97 6.59 -39.96 1 5 1 74 292.318 2 ↓

Analogs

4126278
4126278

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Popular Name: 1-[4-(4-chlorophenyl)-5-cyano-2,6-dioxo-3-piperidinyl]pyridinium 1-[4-(4-chlorophenyl)-5-cyano-2,…

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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) -3.30 6.98 -47.34 1 5 1 74 326.763 2 ↓

Analogs

4126278
4126278

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Popular Name: 1-[4-(4-chlorophenyl)-5-cyano-2,6-dioxo-3-piperidinyl]pyridinium 1-[4-(4-chlorophenyl)-5-cyano-2,…

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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) -3.30 7.12 -43.56 1 5 1 74 326.763 2 ↓

Analogs

4126396
4126396

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Popular Name: 1-[4-(2-chlorophenyl)-5-cyano-2,6-dioxo-3-piperidinyl]pyridinium 1-[4-(2-chlorophenyl)-5-cyano-2,…

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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) -3.82 6.82 -45.31 1 5 1 74 326.763 2 ↓

Analogs

4126396
4126396

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-chlorophenyl)-5-cyano-2,6-dioxo-3-piperidinyl]pyridinium 1-[4-(2-chlorophenyl)-5-cyano-2,…

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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) -3.82 7.01 -34.9 1 5 1 74 326.763 2 ↓

Analogs

4558333
4558333
4558334
4558334

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Popular Name: (3S,4S,5R)-4-(4-bromophenyl)-2,6-dioxo-5-pyridin-1-ium-1-yl-piperidine-3-carbonitrile (3S,4S,5R)-4-(4-bromophenyl)-2,6…

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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) -3.16 7.09 -47.4 1 5 1 74 371.214 2 ↓

Analogs

4558333
4558333
4558334
4558334

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Popular Name: (3S,4R,5R)-4-(4-bromophenyl)-2,6-dioxo-5-pyridin-1-ium-1-yl-piperidine-3-carbonitrile (3S,4R,5R)-4-(4-bromophenyl)-2,6…

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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) -3.16 7.22 -43.58 1 5 1 74 371.214 2 ↓

Analogs

4558329
4558329
4558330
4558330

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Popular Name: (3S,4S,5R)-4-(4-fluorophenyl)-2,6-dioxo-5-pyridin-1-ium-1-yl-piperidine-3-carbonitrile (3S,4S,5R)-4-(4-fluorophenyl)-2,…

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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) -3.81 6.53 -48.11 1 5 1 74 310.308 2 ↓

Analogs

4558329
4558329
4558330
4558330

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R,5R)-4-(4-fluorophenyl)-2,6-dioxo-5-pyridin-1-ium-1-yl-piperidine-3-carbonitrile (3S,4R,5R)-4-(4-fluorophenyl)-2,…

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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) -3.81 6.67 -44.47 1 5 1 74 310.308 2 ↓

Analogs

4141965
4141965

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Popular Name: (3S,4S,5R)-4-(4-hydroxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-yl-piperidine-3-carbonitrile (3S,4S,5R)-4-(4-hydroxyphenyl)-2…

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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) -4.37 3.61 -46.23 2 6 1 94 308.317 2 ↓

Analogs

4141965
4141965

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Popular Name: (3S,4R,5R)-4-(4-hydroxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-yl-piperidine-3-carbonitrile (3S,4R,5R)-4-(4-hydroxyphenyl)-2…

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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) -4.37 3.73 -43.89 2 6 1 94 308.317 2 ↓

Parameters Provided:

ring.id = 146401
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 = 146401 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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