UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11982446
11982446

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Popular Name: (7S)-7-(aminomethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (7S)-7-(aminomethyl)-7,8-dihydro…

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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) 0.15 0.07 -48.1 4 5 1 75 221.236 1 ↓

Analogs

11982440
11982440

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Popular Name: (7R)-7-(aminomethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (7R)-7-(aminomethyl)-7,8-dihydro…

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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) 0.15 0.5 -45.96 4 5 1 75 221.236 1 ↓

Analogs

11982931
11982931

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Popular Name: (7S)-7-(2-aminoethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (7S)-7-(2-aminoethyl)-7,8-dihydr…

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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) 0.42 0.75 -49.27 4 5 1 75 235.263 2 ↓

Analogs

11982926
11982926

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Popular Name: (7R)-7-(2-aminoethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (7R)-7-(2-aminoethyl)-7,8-dihydr…

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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) 0.42 0.89 -54.64 4 5 1 75 235.263 2 ↓

Analogs

11983466
11983466

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Popular Name: (7R)-7-(3-aminopropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (7R)-7-(3-aminopropyl)-7,8-dihyd…

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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) 0.69 1.54 -46.55 4 5 1 75 249.29 3 ↓

Analogs

11983459
11983459

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Popular Name: (7S)-7-(3-aminopropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (7S)-7-(3-aminopropyl)-7,8-dihyd…

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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) 0.69 1.67 -53.66 4 5 1 75 249.29 3 ↓

Analogs

11983868
11983868

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Popular Name: (7R)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile (7R)-6-oxo-7,8-dihydro-5H-[1,3]d…

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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) 1.13 2.49 -13.18 1 5 0 71 216.196 0 ↓

Analogs

11983865
11983865

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Popular Name: (7S)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile (7S)-6-oxo-7,8-dihydro-5H-[1,3]d…

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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) 1.13 2.42 -13.32 1 5 0 71 216.196 0 ↓

Analogs

11984300
11984300

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Popular Name: 2-[(7R)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetonitrile 2-[(7R)-6-oxo-7,8-dihydro-5H-[1,…

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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) 0.80 3.22 -17.98 1 5 0 71 230.223 1 ↓

Analogs

11984295
11984295

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Popular Name: 2-[(7S)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl]acetonitrile 2-[(7S)-6-oxo-7,8-dihydro-5H-[1,…

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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) 0.80 3.1 -17.5 1 5 0 71 230.223 1 ↓

Analogs

11984555
11984555

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Popular Name: 3-[(7S)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl]propanenitrile 3-[(7S)-6-oxo-7,8-dihydro-5H-[1,…

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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) 1.07 4.03 -17.18 1 5 0 71 244.25 2 ↓

Analogs

11984552
11984552

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Popular Name: 3-[(7R)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl]propanenitrile 3-[(7R)-6-oxo-7,8-dihydro-5H-[1,…

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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) 1.07 3.89 -13.28 1 5 0 71 244.25 2 ↓

Analogs

11984798
11984798

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Popular Name: 3-[(7R)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl]propanoic 3-[(7R)-6-oxo-7,8-dihydro-5H-[1,…

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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) 1.13 -1.74 -53.37 1 6 -1 88 262.241 3 ↓

Analogs

11984796
11984796

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Popular Name: 3-[(7S)-6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl]propanoic 3-[(7S)-6-oxo-7,8-dihydro-5H-[1,…

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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) 1.13 -1.65 -52.49 1 6 -1 88 262.241 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-8-(1-isobutylbenzimidazol-2-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (8R)-8-(1-isobutylbenzimidazol-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) 3.42 8.2 -16.61 1 6 0 65 363.417 3 ↓
Lo Low (pH 4.5-6) 3.42 8.77 -33.73 2 6 1 67 364.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-8-(1-isobutylbenzimidazol-2-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (8S)-8-(1-isobutylbenzimidazol-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) 3.42 8.28 -16.35 1 6 0 65 363.417 3 ↓
Lo Low (pH 4.5-6) 3.42 8.16 -32.05 2 6 1 67 364.425 3 ↓

Parameters Provided:

ring.id = 64586
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 = 64586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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