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Analogs

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Popular Name: (4R)-1-methyl-4-(2-thienylmethylamino)-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-(2-thienylmethyl…

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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) 0.91 7.32 -45.89 2 3 1 37 273.381 3 ↓
Mid Mid (pH 6-8) 0.91 6.13 -8.29 1 3 0 32 272.373 3 ↓

Analogs

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Popular Name: (4S)-1-methyl-4-(2-thienylmethylamino)-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-(2-thienylmethyl…

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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) 0.91 7.52 -48.19 2 3 1 37 273.381 3 ↓
Mid Mid (pH 6-8) 0.91 6.15 -6.76 1 3 0 32 272.373 3 ↓

Analogs

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Popular Name: (4R)-1-methyl-4-[[(1S)-1-(2-thienyl)ethyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1S)-1-(2-thie…

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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) 1.47 7.86 -34.99 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.47 6.86 -7.11 1 3 0 32 286.4 3 ↓

Analogs

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Popular Name: (4R)-1-methyl-4-[[(1R)-1-(2-thienyl)ethyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1R)-1-(2-thie…

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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) 1.47 7.83 -40.09 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.47 6.81 -9.58 1 3 0 32 286.4 3 ↓

Analogs

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Popular Name: (4S)-1-methyl-4-[[(1S)-1-(2-thienyl)ethyl]amino]-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-[[(1S)-1-(2-thie…

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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) 1.47 8.02 -43.21 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.47 7.27 -6.35 1 3 0 32 286.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-[[(1R)-1-(2-thienyl)ethyl]amino]-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-[[(1R)-1-(2-thie…

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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) 1.47 8.1 -43.83 2 3 1 37 287.408 3 ↓
Hi High (pH 8-9.5) 1.47 7.31 -7.36 1 3 0 32 286.4 3 ↓

Analogs

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Popular Name: (4R)-4-[[(1S)-1-(5-chloro-2-thienyl)ethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1S)-1-(5-chloro-2-thie…

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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) 2.27 8.48 -38.12 2 3 1 37 321.853 3 ↓
Hi High (pH 8-9.5) 2.27 7.49 -6.99 1 3 0 32 320.845 3 ↓

Analogs

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Popular Name: (4R)-4-[[(1R)-1-(5-chloro-2-thienyl)ethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4R)-4-[[(1R)-1-(5-chloro-2-thie…

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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) 2.27 8.45 -43.44 2 3 1 37 321.853 3 ↓
Hi High (pH 8-9.5) 2.27 7.44 -9.64 1 3 0 32 320.845 3 ↓

Analogs

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Popular Name: (4S)-4-[[(1S)-1-(5-chloro-2-thienyl)ethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[[(1S)-1-(5-chloro-2-thie…

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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) 2.27 8.64 -47.05 2 3 1 37 321.853 3 ↓
Hi High (pH 8-9.5) 2.27 7.9 -6.42 1 3 0 32 320.845 3 ↓

Analogs

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Popular Name: (4S)-4-[[(1R)-1-(5-chloro-2-thienyl)ethyl]amino]-1-methyl-3,4-dihydroquinolin-2-one (4S)-4-[[(1R)-1-(5-chloro-2-thie…

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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) 2.27 8.72 -47.58 2 3 1 37 321.853 3 ↓
Hi High (pH 8-9.5) 2.27 7.93 -7.46 1 3 0 32 320.845 3 ↓

Analogs

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Popular Name: (4R)-1-methyl-4-[[(1S)-1-(2-thienyl)propyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1S)-1-(2-thie…

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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) 1.97 8.67 -33.61 2 3 1 37 301.435 4 ↓
Hi High (pH 8-9.5) 1.97 7.82 -6.65 1 3 0 32 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-methyl-4-[[(1R)-1-(2-thienyl)propyl]amino]-3,4-dihydroquinolin-2-one (4R)-1-methyl-4-[[(1R)-1-(2-thie…

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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) 1.97 8.44 -40.07 2 3 1 37 301.435 4 ↓
Hi High (pH 8-9.5) 1.97 7.55 -8.84 1 3 0 32 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-[[(1S)-1-(2-thienyl)propyl]amino]-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-[[(1S)-1-(2-thie…

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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) 1.97 8.68 -43.22 2 3 1 37 301.435 4 ↓
Hi High (pH 8-9.5) 1.97 8.16 -6.46 1 3 0 32 300.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1-methyl-4-[[(1R)-1-(2-thienyl)propyl]amino]-3,4-dihydroquinolin-2-one (4S)-1-methyl-4-[[(1R)-1-(2-thie…

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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) 1.97 8.89 -41.72 2 3 1 37 301.435 4 ↓
Hi High (pH 8-9.5) 1.97 8.1 -6.96 1 3 0 32 300.427 4 ↓

Parameters Provided:

ring.id = 550497
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 = 550497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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