UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(ethylamino)-2-oxo-ethyl]-2-(3-pyridyl)quinoline-4-carboxamide N-[2-(ethylamino)-2-oxo-ethyl]-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) 2.17 4.33 -12.44 2 6 0 84 334.379 5 ↓

Analogs

10432810
10432810

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Popular Name: N-ethyl-N-[2-(ethylamino)-2-oxo-ethyl]-2-(3-pyridyl)quinoline-4-carboxamide N-ethyl-N-[2-(ethylamino)-2-oxo-…

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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) 2.32 7.32 -16.75 1 6 0 75 362.433 6 ↓

Analogs

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Popular Name: N'-ethyl-N-[[2-(3-pyridyl)quinoline-4-carbonyl]amino]-1-sulfanyl-formamidine N'-ethyl-N-[[2-(3-pyridyl)quinol…

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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) 2.51 6.93 -17.51 3 6 0 79 351.435 6 ↓

Analogs

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Popular Name: 5-methoxy-2-(3-pyridinyl)-8-quinolinyl methyl ether 5-methoxy-2-(3-pyridinyl)-8-quin…

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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) 3.08 5.43 -10.73 0 4 0 44 266.3 3 ↓

Analogs

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Popular Name: 2-Pyridin-3-ylquinoline-4-carbohydrazide 2-Pyridin-3-ylquinoline-4-carboh…

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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) 1.38 -5.78 -12.35 3 5 0 80 264.288 2 ↓
Lo Low (pH 4.5-6) 1.38 -5.68 -49.6 4 5 1 82 265.296 2 ↓

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) 3.29 8.97 -15.05 1 6 0 81 377.444 9 ↓

Analogs

3756625
3756625
68136
68136

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Popular Name: 6,8-dibromo-2-(3-pyridyl)quinoline-4-carboxylic 6,8-dibromo-2-(3-pyridyl)quinoli…

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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) 4.09 8.54 -42.43 0 4 -1 66 407.041 2 ↓

Analogs

3756625
3756625

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Popular Name: 8-bromo-6-fluoro-2-(3-pyridyl)quinoline-4-carboxylic 8-bromo-6-fluoro-2-(3-pyridyl)qu…

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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) 2.47 8 -43.51 0 4 -1 66 346.135 2 ↓

Analogs

2521459
2521459
2521463
2521463

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Popular Name: 7,8-dichloro-2-(3-pyridyl)quinoline-4-carboxylic 7,8-dichloro-2-(3-pyridyl)quinol…

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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) 3.83 8.28 -41.38 0 4 -1 66 318.139 2 ↓

Analogs

3757200
3757200

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Popular Name: 8-fluoro-6-methyl-2-(3-pyridyl)quinoline-4-carboxylic 8-fluoro-6-methyl-2-(3-pyridyl)q…

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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) 3.08 7.95 -46.76 0 4 -1 66 281.266 2 ↓

Analogs

68136
68136

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Popular Name: 6-bromo-8-methyl-2-(3-pyridyl)quinoline-4-carboxylic 6-bromo-8-methyl-2-(3-pyridyl)qu…

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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) 3.73 8.64 -48 0 4 -1 66 342.172 2 ↓

Analogs

3757200
3757200

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Popular Name: 5-chloro-8-fluoro-2-(3-pyridyl)quinoline-4-carboxylic 5-chloro-8-fluoro-2-(3-pyridyl)q…

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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) 3.31 7.78 -49.39 0 4 -1 66 301.684 2 ↓

Analogs

2521463
2521463

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Popular Name: 7-chloro-2-(3-pyridyl)quinoline-4-carboxylic 7-chloro-2-(3-pyridyl)quinoline-…

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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) 3.22 7.72 -44.22 0 4 -1 66 283.694 2 ↓

Analogs

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Popular Name: 5,7-difluoro-2-(3-pyridyl)quinoline-4-carboxylic 5,7-difluoro-2-(3-pyridyl)quinol…

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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) 2.80 7.43 -50.68 0 4 -1 66 285.229 2 ↓

Analogs

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Popular Name: 6-bromo-7-fluoro-2-(3-pyridyl)quinoline-4-carboxylic 6-bromo-7-fluoro-2-(3-pyridyl)qu…

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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) 3.44 7.85 -41.83 0 4 -1 66 346.135 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(3-pyridyl)quinoline-4-carboxylic 5-chloro-2-(3-pyridyl)quinoline-…

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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) 3.20 7.69 -54.07 0 4 -1 66 283.694 2 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 172822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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