UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2-hydroxypropylamino)-1-methyl-3-nitro-quinolin-2-one 4-(2-hydroxypropylamino)-1-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) 1.38 -1.58 -18.68 2 7 0 100 277.28 4 ↓

Analogs

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Popular Name: 4-(2-hydroxypropylamino)-1-methyl-3-nitro-quinolin-2-one 4-(2-hydroxypropylamino)-1-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) 1.38 -1.64 -21.76 2 7 0 100 277.28 4 ↓

Analogs

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Popular Name: 1-methyl-4-(4-methyl-1-piperidyl)-3-nitro-quinolin-2-one 1-methyl-4-(4-methyl-1-piperidyl…

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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) 3.04 1.82 -19.66 0 6 0 71 301.346 2 ↓

Analogs

4264098
4264098

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Popular Name: 1-ethyl-4-(4-ethylpiperazin-1-yl)-3-nitro-quinolin-2-one 1-ethyl-4-(4-ethylpiperazin-1-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) 2.54 1.96 -62.08 1 7 1 75 331.396 4 ↓

Analogs

3958335
3958335

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Popular Name: 4-allylamino-1-methyl-3-nitro-quinolin-2-one 4-allylamino-1-methyl-3-nitro-qu…

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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 1.44 -19.98 1 6 0 79 259.265 4 ↓

Analogs

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Popular Name: 2-oxo-N-(2-pyrrolidin-1-ylcarbonylphenyl)-1H-quinoline-4-carboxamide 2-oxo-N-(2-pyrrolidin-1-ylcarbon…

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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) 1.60 -2.08 -13.99 2 6 0 82 361.401 3 ↓

Analogs

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Popular Name: N-[3-(2-furylmethoxy)propyl]-2-hydroxy-quinoline-4-carboxamide N-[3-(2-furylmethoxy)propyl]-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) 1.69 4.63 -13.2 2 6 0 84 326.352 7 ↓

Analogs

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Popular Name: 4-bromo-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide 4-bromo-N-[2-(5,8-dimethoxy-2-ox…

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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) 3.09 -6.31 -14.99 2 7 0 97 467.341 7 ↓

Analogs

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Popular Name: N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2,4,6-trimethyl-benzenesulfonamide N-[2-(5,8-dimethoxy-2-oxo-1H-qui…

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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) 3.48 -4.09 -15.13 2 7 0 97 430.526 7 ↓

Analogs

8594240
8594240

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Popular Name: 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide 4-bromo-N-[2-(7-methyl-2-oxo-1H-…

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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) 3.20 -6.22 -13.87 2 5 0 79 421.316 5 ↓

Analogs

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Popular Name: 4-bromo-N-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide 4-bromo-N-[2-(5,8-dimethyl-2-oxo…

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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) 3.87 -5.73 -13.54 2 5 0 79 435.343 5 ↓

Analogs

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Popular Name: 4-bromo-N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide 4-bromo-N-[2-(7,8-dimethyl-2-oxo…

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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) 3.57 6.3 -13.87 2 5 0 79 435.343 5 ↓

Analogs

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Popular Name: 6-chloro-3-(1-isoquinolylsulfanyl)-4-phenyl-quinolin-2-ol 6-chloro-3-(1-isoquinolylsulfany…

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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) 6.14 11.24 -18.86 1 3 0 46 414.917 3 ↓

Analogs

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Popular Name: 6-chloro-3-(3-methylquinoxalin-2-yl)sulfanyl-4-phenyl-quinolin-2-ol 6-chloro-3-(3-methylquinoxalin-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) 6.04 9.76 -19.68 1 4 0 59 429.932 3 ↓

Analogs

13587123
13587123

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Popular Name: 3-amino-4-(5-chloro-2-methoxy-phenyl)-6-(trifluoromethyl)-1H-quinolin-2-one 3-amino-4-(5-chloro-2-methoxy-ph…

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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) 4.13 5.96 -8.03 3 4 0 68 368.742 3 ↓

Analogs

13587133
13587133

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Popular Name: N-[4-(5-chloro-2-hydroxy-phenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]benzamide N-[4-(5-chloro-2-hydroxy-phenyl)…

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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) 5.26 8.98 -15.17 3 5 0 82 458.823 4 ↓
Hi High (pH 8-9.5) 5.26 9.68 -55.45 2 5 -1 85 457.815 4 ↓

Analogs

13587133
13587133

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Popular Name: 3-(benzylamino)-4-(5-chloro-2-methoxy-phenyl)-6-(trifluoromethyl)-1H-quinolin-2-one 3-(benzylamino)-4-(5-chloro-2-me…

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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) 5.91 10.75 -8.17 2 4 0 54 458.867 6 ↓

Analogs

13587133
13587133

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Popular Name: N-[4-(5-chloro-2-hydroxy-phenyl)-2-oxo-6-(trifluoromethyl)-1H-quinolin-3-yl]-4-methoxy-benzamide N-[4-(5-chloro-2-hydroxy-phenyl)…

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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) 5.32 8.29 -15.3 3 6 0 91 488.849 5 ↓
Hi High (pH 8-9.5) 5.32 9 -54 2 6 -1 94 487.841 5 ↓

Analogs

13587123
13587123

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Popular Name: 3-amino-6,7-dichloro-4-(5-chloro-2-methoxy-phenyl)-1H-quinolin-2-one 3-amino-6,7-dichloro-4-(5-chloro…

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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) 4.52 5.94 -6.56 3 4 0 68 369.635 2 ↓

Analogs

13587133
13587133

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Popular Name: 4-(5-chloro-2-methoxy-phenyl)-3-(3,5-dihydroxyanilino)-6-(trifluoromethyl)-1H-quinolin-2-one 4-(5-chloro-2-methoxy-phenyl)-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) 5.61 4.76 -14.52 4 6 0 95 476.838 5 ↓

Analogs

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Popular Name: 4-(5-chloro-2-methoxy-phenyl)-3-(methylamino)-6-(trifluoromethyl)-1H-quinolin-2-one 4-(5-chloro-2-methoxy-phenyl)-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) 4.51 6.95 -7.93 2 4 0 54 382.769 4 ↓

Analogs

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Popular Name: 6-ethoxy-3-[[[1-(2-furylmethyl)tetrazol-5-yl]methyl-phenethyl-amino]methyl]-1H-quinolin-2-one 6-ethoxy-3-[[[1-(2-furylmethyl)t…

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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) 2.84 9.33 -19.63 1 9 0 102 484.56 11 ↓

Analogs

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Popular Name: 6-ethoxy-3-[[(1-phenethyltetrazol-5-yl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]methyl]-1H-qu 6-ethoxy-3-[[(1-phenethyltetrazo…

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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) 2.36 10.92 -42.12 2 9 1 99 489.6 11 ↓
Hi High (pH 8-9.5) 2.36 8.89 -12.83 1 9 0 98 488.592 11 ↓

Analogs

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Popular Name: 6-ethoxy-3-[[(1-phenethyltetrazol-5-yl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]methyl]-1H-qu 6-ethoxy-3-[[(1-phenethyltetrazo…

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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) 2.36 11.17 -41.59 2 9 1 99 489.6 11 ↓
Hi High (pH 8-9.5) 2.36 8.4 -19.72 1 9 0 98 488.592 11 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one 3-[[[(1S)-1-(1-benzyltetrazol-5-…

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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) 3.50 11.47 -53.7 2 9 1 103 499.595 11 ↓
Hi High (pH 8-9.5) 3.50 10.03 -17.58 1 9 0 102 498.587 11 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(2-furylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one 3-[[[(1R)-1-(1-benzyltetrazol-5-…

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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) 3.50 11.7 -36.47 2 9 1 103 499.595 11 ↓
Hi High (pH 8-9.5) 3.50 9.76 -14.41 1 9 0 102 498.587 11 ↓

Analogs

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Popular Name: ethyl 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) 2.80 11.43 -40.06 2 9 1 107 481.602 11 ↓
Mid Mid (pH 6-8) 2.80 9.59 -17.46 1 9 0 106 480.594 11 ↓

Analogs

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Popular Name: ethyl 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) 2.80 11.22 -37.72 2 9 1 107 481.602 11 ↓
Mid Mid (pH 6-8) 2.80 9.42 -14 1 9 0 106 480.594 11 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(2-thienylmethyl)amino]methyl]-6-ethoxy-1H- 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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) 4.23 10.1 -46.59 2 8 1 90 495.673 11 ↓
Mid Mid (pH 6-8) 4.23 9.11 -17.8 1 8 0 89 494.665 11 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(2-thienylmethyl)amino]methyl]-6-ethoxy-1H- 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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) 4.23 11.09 -36.8 2 8 1 90 495.673 11 ↓
Mid Mid (pH 6-8) 4.23 9.34 -16.21 1 8 0 89 494.665 11 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H- 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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) 2.57 7.03 -42.66 3 8 1 101 427.573 10 ↓
Hi High (pH 8-9.5) 2.57 5.16 -18.56 2 8 0 100 426.565 10 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H- 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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) 2.57 6.53 -34.38 3 8 1 101 427.573 10 ↓
Hi High (pH 8-9.5) 2.57 3.79 -12.49 2 8 0 100 426.565 10 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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) 2.97 7.66 -46.36 3 8 1 101 441.6 10 ↓
Hi High (pH 8-9.5) 2.97 5.59 -17.15 2 8 0 100 440.592 10 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]propyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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) 2.97 7.18 -34.2 3 8 1 101 441.6 10 ↓
Hi High (pH 8-9.5) 2.97 4.43 -12.16 2 8 0 100 440.592 10 ↓

Analogs

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Popular Name: 3-[[benzyl-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-propyl]amino]methyl]-6-methoxy-1H-quin 3-[[benzyl-[(1R)-1-[1-(2-methoxy…

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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) 2.50 8.48 -35.92 2 9 1 99 477.589 11 ↓
Mid Mid (pH 6-8) 2.50 7.03 -14.94 1 9 0 98 476.581 11 ↓

Analogs

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Popular Name: 3-[[benzyl-[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-propyl]amino]methyl]-6-methoxy-1H-quin 3-[[benzyl-[(1S)-1-[1-(2-methoxy…

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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) 2.50 8.46 -32.88 2 9 1 99 477.589 11 ↓
Mid Mid (pH 6-8) 2.50 7 -10.8 1 9 0 98 476.581 11 ↓

Analogs

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Popular Name: 6-methoxy-3-[[[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-propyl]-(3-pyridylmethyl)amino]meth 6-methoxy-3-[[[(1R)-1-[1-(2-meth…

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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) 1.26 6.22 -47.37 2 10 1 112 478.577 11 ↓
Hi High (pH 8-9.5) 1.26 6.01 -10.83 1 10 0 111 477.569 11 ↓

Analogs

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Popular Name: 6-methoxy-3-[[[(1S)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methyl-propyl]-(3-pyridylmethyl)amino]meth 6-methoxy-3-[[[(1S)-1-[1-(2-meth…

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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) 1.26 7.7 -38.74 2 10 1 112 478.577 11 ↓
Hi High (pH 8-9.5) 1.26 6 -13.84 1 10 0 111 477.569 11 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methyl-propyl]-(2-hydroxyethyl)amino]methyl] 3-[[[(1R)-1-[1-[(4-fluorophenyl)…

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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) 3.31 8.38 -36.38 3 8 1 101 479.58 9 ↓
Hi High (pH 8-9.5) 3.31 7.92 -12.51 2 8 0 100 478.572 9 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methyl-propyl]-(2-hydroxyethyl)amino]methyl] 3-[[[(1S)-1-[1-[(4-fluorophenyl)…

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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) 3.31 8.36 -49.01 3 8 1 101 479.58 9 ↓
Hi High (pH 8-9.5) 3.31 6.27 -16.14 2 8 0 100 478.572 9 ↓

Analogs

13064668
13064668
13064669
13064669

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Popular Name: ethyl 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) 3.46 11.5 -50.25 2 9 1 107 467.594 11 ↓

Analogs

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Popular Name: ethyl 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) 3.46 11.28 -37.45 2 9 1 107 467.594 11 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]butyl]-(2-furylmethyl)amino]methyl]-7-methoxy-1H-qu 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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) 3.77 8.35 -18.59 1 9 0 102 478.597 11 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]butyl]-(2-furylmethyl)amino]methyl]-7-methoxy-1H-qu 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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) 3.77 7.7 -12.59 1 9 0 102 478.597 11 ↓

Analogs

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Popular Name: ethyl 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) 4.14 12.03 -49.63 2 9 1 107 481.621 11 ↓

Analogs

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Popular Name: ethyl 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) 4.14 12.06 -39.74 2 9 1 107 481.621 11 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]-2-methyl-propyl]-(3-hydroxypropyl)amino]methyl]-6- 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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) 2.83 6.51 -51.55 3 8 1 101 441.6 10 ↓
Hi High (pH 8-9.5) 2.83 4.37 -17.73 2 8 0 100 440.592 10 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]-2-methyl-propyl]-(3-hydroxypropyl)amino]methyl]-6- 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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) 2.83 7.48 -37.96 3 8 1 101 441.6 10 ↓
Hi High (pH 8-9.5) 2.83 5.76 -16.44 2 8 0 100 440.592 10 ↓

Analogs

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Popular Name: 3-[[[(1R)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]butyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl- 3-[[[(1R)-1-[1-(1,1-dimethylprop…

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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) 3.53 6.37 -16.77 2 8 0 100 454.619 11 ↓

Analogs

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Popular Name: 3-[[[(1S)-1-[1-(1,1-dimethylpropyl)tetrazol-5-yl]butyl]-(3-hydroxypropyl)amino]methyl]-6,8-dimethyl- 3-[[[(1S)-1-[1-(1,1-dimethylprop…

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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) 3.53 6.04 -12.59 2 8 0 100 454.619 11 ↓

Parameters Provided:

ring.id = 1454
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 = 1454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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