UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4226226
4226226

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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) 4.06 10.24 -33.87 2 5 1 62 351.426 8 ↓
Mid Mid (pH 6-8) 4.06 9.83 -6.92 1 5 0 60 350.418 8 ↓

Analogs

4226226
4226226

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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) 4.43 0.75 -34.8 2 5 1 61 365.453 9 ↓

Analogs

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Popular Name: (1S)-1-(4-chlorophenyl)-2-[(8-methoxy-2-methyl-4-quinolyl)amino]ethanol (1S)-1-(4-chlorophenyl)-2-[(8-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) 3.97 6.14 -28.29 3 4 1 56 343.834 5 ↓
Hi High (pH 8-9.5) 3.97 5.7 -12.37 2 4 0 54 342.826 5 ↓

Analogs

41530919
41530919

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Popular Name: 4-[[(2R)-2-hydroxy-2-phenyl-ethyl]amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[[(2R)-2-hydroxy-2-phenyl-ethy…

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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) 3.47 6.36 -9.45 2 4 0 69 335.432 5 ↓

Analogs

41530916
41530916

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Popular Name: 4-[[(2S)-2-hydroxy-2-phenyl-ethyl]amino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[[(2S)-2-hydroxy-2-phenyl-ethy…

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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) 3.47 6.29 -9.49 2 4 0 69 335.432 5 ↓

Analogs

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Popular Name: 2-methylsulfanyl-4-(phenethylamino)quinoline-3-carbonitrile 2-methylsulfanyl-4-(phenethylami…

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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) 4.46 9.45 -10.12 1 3 0 49 319.433 5 ↓

Analogs

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Popular Name: 4-[2-(4-methoxyphenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(4-methoxyphenyl)ethylamino…

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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) 4.51 8.77 -11.98 1 4 0 58 349.459 6 ↓

Analogs

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Popular Name: 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(3,4-dimethoxyphenyl)ethyla…

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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) 4.10 8.67 -14.75 1 5 0 67 379.485 7 ↓

Analogs

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Popular Name: 4-[2-(2-fluorophenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(2-fluorophenyl)ethylamino]…

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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) 4.57 9.5 -10.76 1 3 0 49 337.423 5 ↓

Analogs

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Popular Name: 4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(3-fluorophenyl)ethylamino]…

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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) 4.60 9.52 -11.09 1 3 0 49 337.423 5 ↓

Analogs

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Popular Name: 4-[2-(4-fluorophenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(4-fluorophenyl)ethylamino]…

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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) 4.62 9.52 -11.39 1 3 0 49 337.423 5 ↓

Analogs

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Popular Name: 4-[2-(2-chlorophenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(2-chlorophenyl)ethylamino]…

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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) 5.09 9.87 -10.09 1 3 0 49 353.878 5 ↓

Analogs

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Popular Name: 4-[2-(3-chlorophenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(3-chlorophenyl)ethylamino]…

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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) 5.11 9.96 -10.45 1 3 0 49 353.878 5 ↓

Analogs

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Popular Name: 4-[2-(4-chlorophenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(4-chlorophenyl)ethylamino]…

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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) 5.14 9.97 -10.63 1 3 0 49 353.878 5 ↓

Analogs

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Popular Name: 4-[2-(2-methoxyphenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(2-methoxyphenyl)ethylamino…

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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) 4.47 8.83 -10.93 1 4 0 58 349.459 6 ↓

Analogs

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Popular Name: 4-[2-(3-methoxyphenyl)ethylamino]-2-methylsulfanyl-quinoline-3-carbonitrile 4-[2-(3-methoxyphenyl)ethylamino…

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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) 4.49 8.77 -12.16 1 4 0 58 349.459 6 ↓

Parameters Provided:

ring.id = 222426
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 = 222426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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