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Analogs

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Popular Name: 6-[(2R)-2-cyclopropyl-2-(propylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-2-cyclopropyl-2-(propyla…

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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) 3.18 6.99 -45.64 3 4 1 55 289.399 7 ↓

Analogs

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Popular Name: 6-[(2S)-2-cyclopropyl-2-(propylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-2-cyclopropyl-2-(propyla…

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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) 3.18 6.86 -45.44 3 4 1 55 289.399 7 ↓

Analogs

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Popular Name: 6-[(2R)-2-amino-2-cyclopropyl-ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-2-amino-2-cyclopropyl-et…

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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) 1.39 3.79 -48.64 4 4 1 66 247.318 4 ↓
Hi High (pH 8-9.5) 1.39 3.42 -7.52 3 4 0 64 246.31 4 ↓

Analogs

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Popular Name: 6-[(2S)-2-amino-2-cyclopropyl-ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-2-amino-2-cyclopropyl-et…

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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) 1.39 3.81 -48.47 4 4 1 66 247.318 4 ↓
Hi High (pH 8-9.5) 1.39 3.51 -6.9 3 4 0 64 246.31 4 ↓

Analogs

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Popular Name: 6-[(2R)-2-cyclopropyl-2-(ethylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-2-cyclopropyl-2-(ethylam…

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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) 2.68 6.24 -44.82 3 4 1 55 275.372 6 ↓

Analogs

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Popular Name: 6-[(2S)-2-cyclopropyl-2-(ethylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-2-cyclopropyl-2-(ethylam…

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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) 2.68 6.12 -44.54 3 4 1 55 275.372 6 ↓

Analogs

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Popular Name: 6-[(2R)-2-cyclopropyl-2-(methylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-2-cyclopropyl-2-(methyla…

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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) 2.30 5.39 -45.98 3 4 1 55 261.345 5 ↓

Analogs

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Popular Name: 6-[(2S)-2-cyclopropyl-2-(methylamino)ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-2-cyclopropyl-2-(methyla…

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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) 2.30 5.28 -45.72 3 4 1 55 261.345 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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 3.7 -13.54 2 5 0 74 285.347 5 ↓
Lo Low (pH 4.5-6) 2.16 5.05 -53.06 3 5 1 79 286.355 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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 3.86 -12.4 2 5 0 74 285.347 5 ↓
Lo Low (pH 4.5-6) 2.16 5.2 -52.28 3 5 1 79 286.355 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanenitrile (2S)-2-amino-2-cyclopropyl-3-[(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) 1.78 3.25 -12.97 3 5 0 88 271.32 4 ↓
Lo Low (pH 4.5-6) 1.78 3.56 -58.06 4 5 1 90 272.328 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 1.78 3.62 -12.97 3 5 0 88 271.32 4 ↓
Lo Low (pH 4.5-6) 1.78 3.96 -57.11 4 5 1 90 272.328 4 ↓

Analogs

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Popular Name: 6-[(2R)-2-cyclopropyl-2-hydroxy-ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2R)-2-cyclopropyl-2-hydroxy-…

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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) 1.88 3.4 -8.99 2 4 0 59 247.294 4 ↓

Analogs

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Popular Name: 6-[(2S)-2-cyclopropyl-2-hydroxy-ethoxy]-3,4-dihydro-1H-quinolin-2-one 6-[(2S)-2-cyclopropyl-2-hydroxy-…

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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) 1.88 3.41 -8.93 2 4 0 59 247.294 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanamide (2S)-2-amino-2-cyclopropyl-3-[(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) 0.73 0.75 -55.09 6 6 1 109 290.343 5 ↓
Mid Mid (pH 6-8) 0.73 0.41 -10.94 5 6 0 107 289.335 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanamide (2R)-2-amino-2-cyclopropyl-3-[(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) 0.73 0.41 -54.81 6 6 1 109 290.343 5 ↓
Mid Mid (pH 6-8) 0.73 0.08 -12.14 5 6 0 107 289.335 5 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanoic (2S)-2-amino-2-cyclopropyl-3-[(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) -0.74 4.42 -42.44 4 6 0 106 290.319 5 ↓
Hi High (pH 8-9.5) -0.74 4.12 -52.04 3 6 -1 104 289.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanoic (2R)-2-amino-2-cyclopropyl-3-[(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) -0.74 4.38 -42.87 4 6 0 106 290.319 5 ↓
Hi High (pH 8-9.5) -0.74 4.18 -51.76 3 6 -1 104 289.311 5 ↓

Parameters Provided:

ring.id = 270580
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 = 270580 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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