UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-piperazin-1-yl-3-quinolyl)methanamine (4-piperazin-1-yl-3-quinolyl)met…

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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 4.27 -190.28 6 4 3 62 245.35 2 ↓
Hi High (pH 8-9.5) 0.74 2.89 -104.81 5 4 2 57 244.342 2 ↓
Hi High (pH 8-9.5) 0.74 2.45 -47.13 4 4 1 56 243.334 2 ↓

Analogs

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Popular Name: (2S)-4-[2-methyl-6-(trifluoromethyl)-4-quinolyl]piperazine-2-carboxylic (2S)-4-[2-methyl-6-(trifluoromet…

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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 8.38 -69.25 3 5 1 74 340.325 3 ↓
Mid Mid (pH 6-8) 1.01 8 -38.01 2 5 0 73 339.317 3 ↓

Analogs

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Popular Name: (2R)-4-[2-methyl-6-(trifluoromethyl)-4-quinolyl]piperazine-2-carboxylic (2R)-4-[2-methyl-6-(trifluoromet…

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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 8.24 -67.77 3 5 1 74 340.325 3 ↓
Mid Mid (pH 6-8) 1.01 7.86 -36.97 2 5 0 73 339.317 3 ↓

Analogs

34925903
34925903

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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) 3.62 10.97 -45.75 1 5 1 47 369.272 4 ↓
Mid Mid (pH 6-8) 3.62 8.62 -5.78 0 5 0 46 368.264 4 ↓

Analogs

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Popular Name: 3-(4-(7-Chloroquinolin-4-yl)piperazin-1-yl)propanoic acid 3-(4-(7-Chloroquinolin-4-yl)pipe…

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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) 2.34 10.1 -89.19 2 5 1 62 320.8 4 ↓
Hi High (pH 8-9.5) 2.34 7.48 -43.97 0 5 -1 59 318.784 4 ↓
Mid Mid (pH 6-8) 2.34 9.69 -51.94 1 5 0 61 319.792 4 ↓

Analogs

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Popular Name: 1-[4-(6,7-diethoxy-4-quinolyl)piperazin-1-yl]ethanone 1-[4-(6,7-diethoxy-4-quinolyl)pi…

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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) 1.90 8.34 -43.22 1 6 1 56 344.435 5 ↓
Hi High (pH 8-9.5) 1.90 7.91 -13.15 0 6 0 55 343.427 5 ↓

Analogs

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Popular Name: 8-chloro-6-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile 8-chloro-6-fluoro-4-[4-(2-hydrox…

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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) 1.04 4.15 -7.15 1 5 0 63 334.782 3 ↓
Mid Mid (pH 6-8) 1.04 6.47 -43.55 2 5 1 65 335.79 3 ↓

Analogs

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Popular Name: 8-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-3-carbonitrile 8-ethyl-4-[4-(2-hydroxyethyl)pip…

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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) 2.14 5.05 -8.27 1 5 0 63 310.401 4 ↓
Mid Mid (pH 6-8) 2.14 5.4 -36.43 2 5 1 65 311.409 4 ↓
Mid Mid (pH 6-8) 2.14 7.36 -43.46 2 5 1 65 311.409 4 ↓

Analogs

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Popular Name: 2-[4-(5,8-difluoro-4-quinolyl)piperazin-1-yl]ethanol 2-[4-(5,8-difluoro-4-quinolyl)pi…

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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) 1.77 3.77 -33.53 2 4 1 41 294.325 3 ↓
Mid Mid (pH 6-8) 1.77 3.33 -8.34 1 4 0 40 293.317 3 ↓
Lo Low (pH 4.5-6) 1.77 6.08 -86.13 3 4 2 42 295.333 3 ↓

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) 1.10 9.35 -37.97 1 6 1 64 360.409 4 ↓
Hi High (pH 8-9.5) 1.10 8.92 -12.41 0 6 0 63 359.401 4 ↓

Analogs

41531004
41531004
41531013
41531013
34476205
34476205

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Popular Name: 4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-quinoline-3-carbonitrile 4-(4-methylpiperazin-1-yl)-2-met…

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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) 2.79 9.62 -41.3 1 4 1 44 299.423 2 ↓
Mid Mid (pH 6-8) 2.79 7.28 -7.49 0 4 0 43 298.415 2 ↓

Analogs

41531013
41531013
34476205
34476205
41531002
41531002

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Popular Name: 4-(4-ethylpiperazin-1-yl)-2-methylsulfanyl-quinoline-3-carbonitrile 4-(4-ethylpiperazin-1-yl)-2-meth…

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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) 3.17 10.28 -39.77 1 4 1 44 313.45 3 ↓
Mid Mid (pH 6-8) 3.17 8.07 -7.28 0 4 0 43 312.442 3 ↓

Analogs

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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) 3.24 9.22 -11.59 0 6 0 69 356.451 4 ↓

Analogs

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Popular Name: 2-methylsulfanyl-4-(4-methylsulfonylpiperazin-1-yl)quinoline-3-carbonitrile 2-methylsulfanyl-4-(4-methylsulf…

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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) 2.16 6.26 -11.35 0 6 0 77 362.48 3 ↓

Parameters Provided:

ring.id = 28985
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 = 28985 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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