UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41473615
41473615

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Popular Name: 2-[4-[[(2S)-tetrahydrofuran-2-yl]methylamino]-2-quinolyl]acetic 2-[4-[[(2S)-tetrahydrofuran-2-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) 2.29 6.51 -34.83 2 5 0 76 286.331 5 ↓

Analogs

41473613
41473613

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Popular Name: 2-[4-[[(2R)-tetrahydrofuran-2-yl]methylamino]-2-quinolyl]acetic 2-[4-[[(2R)-tetrahydrofuran-2-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) 2.29 6.52 -33.44 2 5 0 76 286.331 5 ↓

Analogs

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Popular Name: 3-(aminomethyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]quinolin-4-amine 3-(aminomethyl)-N-methyl-N-[[(2S…

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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) 1.82 6.49 -105.68 4 4 2 54 273.38 4 ↓
Hi High (pH 8-9.5) 1.82 6 -25.81 3 4 1 53 272.372 4 ↓

Analogs

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Popular Name: 3-(aminomethyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]quinolin-4-amine 3-(aminomethyl)-N-methyl-N-[[(2R…

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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) 1.82 6.06 -108.22 4 4 2 54 273.38 4 ↓
Hi High (pH 8-9.5) 1.82 5.68 -28.14 3 4 1 53 272.372 4 ↓

Analogs

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Popular Name: 6-bromo-N4-methyl-N4-[[(2S)-tetrahydrofuran-2-yl]methyl]quinoline-3,4-diamine 6-bromo-N4-methyl-N4-[[(2S)-tetr…

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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) 3.06 6.95 -30.29 3 4 1 53 337.241 3 ↓
Hi High (pH 8-9.5) 3.06 6.51 -5.99 2 4 0 51 336.233 3 ↓

Analogs

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Popular Name: 6-bromo-N4-methyl-N4-[[(2R)-tetrahydrofuran-2-yl]methyl]quinoline-3,4-diamine 6-bromo-N4-methyl-N4-[[(2R)-tetr…

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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) 3.06 6.62 -33.17 3 4 1 53 337.241 3 ↓
Hi High (pH 8-9.5) 3.06 6.19 -5.54 2 4 0 51 336.233 3 ↓

Analogs

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Popular Name: 4-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carboxamidine 4-[methyl-[[(2S)-tetrahydrofuran…

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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) 1.02 5.98 -91.2 5 5 2 78 286.379 4 ↓
Hi High (pH 8-9.5) 1.02 6.56 -6.37 3 5 0 75 284.363 4 ↓
Mid Mid (pH 6-8) 1.02 5.55 -35.04 4 5 1 77 285.371 4 ↓

Analogs

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Popular Name: 4-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carbonitrile 4-[methyl-[[(2S)-tetrahydrofuran…

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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) 2.39 8.25 -6.32 0 4 0 49 267.332 3 ↓
Lo Low (pH 4.5-6) 2.39 8.67 -32.69 1 4 1 50 268.34 3 ↓

Analogs

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Popular Name: 4-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carbonitrile 4-[methyl-[[(2R)-tetrahydrofuran…

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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) 2.39 7.93 -5.69 0 4 0 49 267.332 3 ↓
Lo Low (pH 4.5-6) 2.39 8.34 -35.46 1 4 1 50 268.34 3 ↓

Analogs

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Popular Name: 4-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carbothioamide 4-[methyl-[[(2S)-tetrahydrofuran…

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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) 2.43 7.6 -37.09 3 4 1 53 302.423 4 ↓
Hi High (pH 8-9.5) 2.43 7.18 -9.48 2 4 0 51 301.415 4 ↓

Analogs

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Popular Name: 4-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carbothioamide 4-[methyl-[[(2R)-tetrahydrofuran…

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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) 2.43 7.27 -40.86 3 4 1 53 302.423 4 ↓
Hi High (pH 8-9.5) 2.43 6.85 -9.87 2 4 0 51 301.415 4 ↓

Analogs

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Popular Name: 4-[methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carboxylic 4-[methyl-[[(2S)-tetrahydrofuran…

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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) 2.20 9.21 -36.61 1 5 0 67 286.331 4 ↓

Analogs

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Popular Name: 4-[methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carboxylic 4-[methyl-[[(2R)-tetrahydrofuran…

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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) 2.20 8.88 -37.86 1 5 0 67 286.331 4 ↓

Analogs

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Popular Name: 3-(aminomethyl)-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]quinolin-4-amine 3-(aminomethyl)-N-ethyl-N-[[(2S)…

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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) 2.19 7.12 -105.54 4 4 2 54 287.407 5 ↓
Hi High (pH 8-9.5) 2.19 6.9 -25.45 3 4 1 53 286.399 5 ↓

Analogs

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Popular Name: 3-(aminomethyl)-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]quinolin-4-amine 3-(aminomethyl)-N-ethyl-N-[[(2R)…

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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) 2.19 6.78 -108.55 4 4 2 54 287.407 5 ↓
Hi High (pH 8-9.5) 2.19 6.67 -27.59 3 4 1 53 286.399 5 ↓

Analogs

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Popular Name: 6-bromo-N4-ethyl-N4-[[(2S)-tetrahydrofuran-2-yl]methyl]quinoline-3,4-diamine 6-bromo-N4-ethyl-N4-[[(2S)-tetra…

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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 7.96 -29.94 3 4 1 53 351.268 4 ↓
Hi High (pH 8-9.5) 3.44 7.53 -5.7 2 4 0 51 350.26 4 ↓

Analogs

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Popular Name: 6-bromo-N4-ethyl-N4-[[(2R)-tetrahydrofuran-2-yl]methyl]quinoline-3,4-diamine 6-bromo-N4-ethyl-N4-[[(2R)-tetra…

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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 7.64 -32.9 3 4 1 53 351.268 4 ↓
Hi High (pH 8-9.5) 3.44 7.21 -5.28 2 4 0 51 350.26 4 ↓

Analogs

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Popular Name: 4-[ethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carbonitrile 4-[ethyl-[[(2S)-tetrahydrofuran-…

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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) 2.76 8.86 -6.29 0 4 0 49 281.359 4 ↓
Lo Low (pH 4.5-6) 2.76 9.27 -32.34 1 4 1 50 282.367 4 ↓

Analogs

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Popular Name: 4-[ethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]quinoline-3-carbonitrile 4-[ethyl-[[(2R)-tetrahydrofuran-…

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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) 2.76 8.54 -5.36 0 4 0 49 281.359 4 ↓
Lo Low (pH 4.5-6) 2.76 8.95 -35.01 1 4 1 50 282.367 4 ↓

Analogs

41530888
41530888

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Popular Name: 2-methylsulfanyl-4-[[(2S)-tetrahydrofuran-2-yl]methylamino]quinoline-3-carbonitrile 2-methylsulfanyl-4-[[(2S)-tetrah…

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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) 3.03 5.98 -7.76 1 4 0 58 299.399 4 ↓

Analogs

41530885
41530885

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Popular Name: 2-methylsulfanyl-4-[[(2R)-tetrahydrofuran-2-yl]methylamino]quinoline-3-carbonitrile 2-methylsulfanyl-4-[[(2R)-tetrah…

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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) 3.03 5.99 -7.76 1 4 0 58 299.399 4 ↓

Parameters Provided:

ring.id = 532451
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 = 532451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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