UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: USAN) USAN)

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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) 1.57 8.16 -28.42 1 6 0 78 319.357 6 ↓

Analogs

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Popular Name: 1-allyl-N-[(4-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(4-fluorophenyl)methy…

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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) 2.17 6.91 -52.02 1 5 -1 74 351.357 5 ↓

Analogs

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Popular Name: 1-allyl-N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarboxamide 1-allyl-N-(1,3-benzodioxol-5-ylm…

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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 7.54 -56.21 1 7 -1 93 377.376 5 ↓

Analogs

6557232
6557232

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Popular Name: 1-allyl-N-[(2-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(2-fluorophenyl)methy…

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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) 2.12 6.87 -60.95 1 5 -1 74 351.357 5 ↓

Analogs

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Popular Name: 1-allyl-3-(1H-benzoimidazol-2-yl)-2-hydroxy-quinolin-4-one 1-allyl-3-(1H-benzoimidazol-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) 3.02 7.99 -55.66 1 5 -1 74 316.34 3 ↓

Analogs

5694919
5694919
5737705
5737705

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Popular Name: N-benzyl-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-benzyl-2-hydroxy-1-isopentyl-4…

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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) 3.02 8.33 -57.18 1 5 -1 74 363.437 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-[(2-chlorophenyl)methyl]-2-hyd…

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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) 3.65 8.76 -58.14 1 5 -1 74 397.882 6 ↓

Analogs

5737715
5737715
5737718
5737718

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Popular Name: 2-hydroxy-1-isopentyl-4-oxo-N-(1-phenylethyl)quinoline-3-carboxamide 2-hydroxy-1-isopentyl-4-oxo-N-(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) 3.58 11.21 -56.51 1 5 -1 74 377.464 6 ↓

Analogs

5737715
5737715
5737718
5737718

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Popular Name: 2-hydroxy-1-isopentyl-4-oxo-N-(1-phenylethyl)quinoline-3-carboxamide 2-hydroxy-1-isopentyl-4-oxo-N-(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) 3.58 11.22 -56.6 1 5 -1 74 377.464 6 ↓

Analogs

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Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-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) 3.98 8.17 -56.4 1 6 -1 83 413.881 6 ↓

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(3-pyridylmethyl)quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(3-…

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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) 1.25 5.8 -55.97 1 6 -1 87 350.398 5 ↓
Lo Low (pH 4.5-6) 1.25 6.24 -65.01 2 6 0 88 351.406 5 ↓

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(5-chloro-2-methoxy-phenyl)-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) 3.45 7.42 -59.89 1 6 -1 83 399.854 5 ↓

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) 2.96 8.12 -56.45 1 7 -1 100 393.419 6 ↓

Analogs

39550213
39550213

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Popular Name: N-(2,4-dichlorophenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(2,4-dichlorophenyl)-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) 4.07 8.62 -50.98 1 5 -1 74 404.273 4 ↓

Analogs

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Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-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) 3.45 7.43 -56.15 1 6 -1 83 399.854 5 ↓

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-N-(3-methoxyphenyl)-4-oxo-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-N-(3-methox…

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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) 2.82 6.79 -62.7 1 6 -1 83 365.409 5 ↓

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(2-sulfamoylphenyl)-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(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) 1.43 4.51 -59.82 3 8 -1 134 414.463 5 ↓

Analogs

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Popular Name: N'-(4-aminophenyl)sulfonyl-2-hydroxy-4-oxo-1-propyl-quinoline-3-carbohydrazide N'-(4-aminophenyl)sulfonyl-2-hyd…

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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) 0.59 1.38 -66.24 4 9 -1 146 415.451 6 ↓

Analogs

6783381
6783381

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Popular Name: N-(1-adamantyl)-1-hexyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(1-adamantyl)-1-hexyl-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) 5.34 10.66 -60.41 1 5 -1 74 421.561 7 ↓

Analogs

6364634
6364634

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Popular Name: N-(1-adamantyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(1-adamantyl)-1-ethyl-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) 3.27 7.57 -60.42 1 5 -1 74 365.453 3 ↓

Analogs

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Popular Name: N-(2-chloroethyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(2-chloroethyl)-1-ethyl-2-hydr…

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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) 0.95 3.88 -53.78 1 5 -1 74 293.73 4 ↓

Analogs

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Popular Name: 1-ethyl-N-(2-furylmethyl)-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-ethyl-N-(2-furylmethyl)-2-hydr…

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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) 1.00 4.4 -57.04 1 6 -1 87 311.317 4 ↓

Analogs

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Popular Name: N'-(3,5-dinitrobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3,5-dinitrobenzoyl)-1-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) 0.98 6.34 -52.16 2 13 -1 195 440.348 6 ↓

Analogs

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Popular Name: N'-(3-chlorobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3-chlorobenzoyl)-1-ethyl-2-h…

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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) 1.79 7.47 -55.51 2 7 -1 103 384.799 4 ↓

Analogs

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Popular Name: 1-ethyl-2-hydroxy-N'-(3-nitrobenzoyl)-4-oxo-quinoline-3-carbohydrazide 1-ethyl-2-hydroxy-N'-(3-nitroben…

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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 5.67 -58.79 2 10 -1 149 395.351 5 ↓

Analogs

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Popular Name: 1-ethyl-4-hydroxy-N'-({2-nitrophenyl}carbonyl)-2-oxo-1,2-dihydroquinoline-3-carbohydrazide 1-ethyl-4-hydroxy-N'-({2-nitroph…

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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) 1.05 6.4 -69.79 2 10 -1 149 395.351 5 ↓

Analogs

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Popular Name: 7-[(5-bromo-2-hydroxy-phenyl)methyleneaminoamino]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic 7-[(5-bromo-2-hydroxy-phenyl)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) 3.46 9.5 -67.72 2 7 -1 107 447.24 5 ↓
Hi High (pH 8-9.5) 3.46 10.27 -97.61 1 7 -2 110 446.232 5 ↓
Mid Mid (pH 6-8) 3.46 7.49 -17.36 3 7 0 104 448.248 5 ↓

Analogs

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Popular Name: 1-ethyl-6-fluoro-N-[(2-hydroxyphenyl)methyleneamino]-7-[(2-hydroxyphenyl)methyleneaminoamino]-4-oxo- 1-ethyl-6-fluoro-N-[(2-hydroxyph…

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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) 4.21 -1.94 -35.22 4 9 0 128 487.491 7 ↓

Analogs

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Popular Name: 1-allyl-2-hydroxy-6,7-dimethoxy-N-methyl-4-oxo-quinoline-3-carboxamide 1-allyl-2-hydroxy-6,7-dimethoxy-…

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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) 0.23 2.25 -54.83 1 7 -1 93 317.321 5 ↓

Analogs

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Popular Name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-N-(4-pyridylmethyl)quinoline-3-carboxamide 7-(4-acetylpiperazin-1-yl)-1-eth…

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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) -1.00 8.61 -31.77 1 8 0 88 451.502 5 ↓

Analogs

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Popular Name: 1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxa 1-cyclopropyl-N-(1,1-dioxothiola…

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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) -0.59 7.77 -77.35 2 8 1 93 477.582 5 ↓

Analogs

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Popular Name: 1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxa 1-cyclopropyl-N-(1,1-dioxothiola…

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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) -0.59 7.79 -75.65 2 8 1 93 477.582 5 ↓

Analogs

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Popular Name: 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl-quinolin-4-one 1-cyclopropyl-6,7-difluoro-8-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) 1.07 9.72 -21.12 0 7 0 64 469.488 5 ↓

Analogs

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Popular Name: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-(2-pyridylmethyl)quinoline-3-carboxamide 1-cyclopropyl-7-(4-ethylpiperazi…

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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) 0.12 -1.5 -68.77 2 7 1 71 450.538 6 ↓

Analogs

39245950
39245950
44405537
44405537

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Popular Name: 4-hydroxy-2-pentadecyl-quinoline-3-carboxylic 4-hydroxy-2-pentadecyl-quinoline…

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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) 7.79 17.05 -70.16 1 4 -1 73 398.567 15 ↓
Mid Mid (pH 6-8) 8.74 15.04 -138.8 0 4 -2 76 397.559 15 ↓
Lo Low (pH 4.5-6) 8.73 14.59 -42.7 2 4 0 74 399.575 15 ↓

Analogs

4329543
4329543

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Popular Name: 1-cyclopropyl-7-(3-methyl-3,9-diaza-6-azoniaspiro[5.5]undecan-9-yl)-6-nitro-4-oxo-quinoline-3-carbox 1-cyclopropyl-7-(3-methyl-3,9-di…

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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 12.84 -102.8 0 10 0 114 441.488 4 ↓
Mid Mid (pH 6-8) -3.42 15.27 -183.88 1 10 1 116 442.496 4 ↓
Lo Low (pH 4.5-6) -5.15 12.56 -174.57 2 10 2 119 443.504 3 ↓

Analogs

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Popular Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(trifluoromethyl)-1-piperidyl]quinoline-3-carboxylic 1-ethyl-6-fluoro-4-oxo-7-[4-(tri…

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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) 1.71 9.28 -67.69 0 5 -1 65 385.337 4 ↓
Mid Mid (pH 6-8) -1.03 8.19 -47.2 1 5 0 68 386.345 3 ↓

Analogs

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Popular Name: 7-(butylaminomethyl)-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-(butylaminomethyl)-1-cycloprop…

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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) 0.99 9.89 -97.78 2 5 0 79 350.365 7 ↓
Mid Mid (pH 6-8) 0.99 8.48 -60.06 1 5 -1 74 349.357 7 ↓
Lo Low (pH 4.5-6) 0.99 9 -80.31 3 5 1 82 351.373 7 ↓

Analogs

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Popular Name: 7-[[(3-chlorophenyl)amino]methyl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[[(3-chlorophenyl)amino]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) 1.90 10.72 -60.8 1 5 -1 74 403.792 5 ↓
Mid Mid (pH 6-8) 1.90 9.83 -28.58 2 5 0 77 404.8 5 ↓

Analogs

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Popular Name: 7-[[(4-chlorophenyl)amino]methyl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[[(4-chlorophenyl)amino]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) 1.93 10.73 -61.03 1 5 -1 74 403.792 5 ↓
Mid Mid (pH 6-8) 1.93 9.84 -29.03 2 5 0 77 404.8 5 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-4-oxo-1H-quinoline-3-carboxamide N-(cyclopropylmethyl)-4-oxo-1H-q…

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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) 0.70 6.43 -35.84 2 4 0 62 242.278 3 ↓

Analogs

967744
967744

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Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-f 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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 11.2 -98.26 2 6 0 82 423.847 3 ↓
Hi High (pH 8-9.5) 1.04 9.9 -61.52 1 6 -1 77 422.839 3 ↓
Mid Mid (pH 6-8) 1.04 9.19 -55.28 3 6 1 79 424.855 3 ↓

Analogs

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Popular Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-o…

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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 10.31 -99.83 2 7 0 91 419.428 4 ↓
Hi High (pH 8-9.5) 0.42 9.03 -67 1 7 -1 87 418.42 4 ↓
Mid Mid (pH 6-8) 0.42 8.3 -53.87 3 7 1 88 420.436 4 ↓

Analogs

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Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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 10 -104.31 2 7 0 91 419.428 4 ↓
Hi High (pH 8-9.5) 0.42 8.71 -66.81 1 7 -1 87 418.42 4 ↓
Mid Mid (pH 6-8) 0.42 7.99 -58.1 3 7 1 88 420.436 4 ↓

Analogs

26961387
26961387

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Popular Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methyl- 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 0.79 11.75 -100.26 2 6 0 82 385.439 3 ↓
Hi High (pH 8-9.5) 0.79 10.46 -67.33 1 6 -1 77 384.431 3 ↓
Mid Mid (pH 6-8) 0.79 9.74 -54.17 3 6 1 79 386.447 3 ↓

Analogs

26961387
26961387

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methyl- 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 0.79 11.44 -106.37 2 6 0 82 385.439 3 ↓
Hi High (pH 8-9.5) 0.79 10.16 -66.87 1 6 -1 77 384.431 3 ↓
Mid Mid (pH 6-8) 0.79 9.44 -59.95 3 6 1 79 386.447 3 ↓

Analogs

38941060
38941060
26941435
26941435
26941428
26941428

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Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-o…

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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) 0.81 11.59 -111.88 2 6 0 82 403.429 3 ↓
Hi High (pH 8-9.5) 0.81 10.3 -71.23 1 6 -1 77 402.421 3 ↓
Mid Mid (pH 6-8) 0.81 9.58 -64.59 3 6 1 79 404.437 3 ↓

Analogs

38941060
38941060
3826801
3826801

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Popular Name: 7-[(4S)-4-amino-6-azaspiro[2.4]heptan-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxo- 7-[(4S)-4-amino-6-azaspiro[2.4]h…

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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 10.44 -117.82 3 6 0 93 389.402 3 ↓
Mid Mid (pH 6-8) -0.42 8.43 -70.17 4 6 1 90 390.41 3 ↓
Lo Low (pH 4.5-6) -3.16 7.33 -87.9 4 6 1 96 390.41 2 ↓

Analogs

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Popular Name: 6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carb 6-fluoro-1-[(1R,2S)-2-fluorocycl…

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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) -0.10 10.63 -104.31 1 7 0 79 393.39 4 ↓
Hi High (pH 8-9.5) -0.10 8.28 -66.78 0 7 -1 78 392.382 4 ↓
Mid Mid (pH 6-8) -0.10 8.61 -57.47 2 7 1 76 394.398 4 ↓

Analogs

34603728
34603728
34603729
34603729
5930098
5930098

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxo-quin 7-[(3S,5R)-3,5-dimethylpiperazin…

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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) 0.32 9.72 -103.51 2 7 0 91 407.417 4 ↓
Hi High (pH 8-9.5) 0.32 8.54 -66.78 1 7 -1 87 406.409 4 ↓
Mid Mid (pH 6-8) 0.32 7.71 -57.16 3 7 1 88 408.425 4 ↓

Parameters Provided:

ring.id = 445
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 = 445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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