UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-cyclopropyl-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]isoxazolo[5,4-b]pyridine-4-carboxamide 6-cyclopropyl-3-phenyl-N-[4-(tet…

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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) 2.78 8.25 -24.05 1 9 0 112 423.436 5 ↓

Analogs

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Popular Name: 4-(2-furyl)-9-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tet 4-(2-furyl)-9-methyl-N-[(1-pheny…

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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) 2.26 6.23 -16.78 1 8 0 99 399.41 5 ↓

Analogs

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Popular Name: 4-(2,5-dimethyl-3-furyl)-9-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-7-oxa-5,8-diazabicyclo[4.3.0]nona 4-(2,5-dimethyl-3-furyl)-9-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) 2.50 8.5 -16.24 1 8 0 99 427.464 5 ↓

Analogs

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Popular Name: N-[2-(cyclopentylcarbamoyl)phenyl]-4-(2,5-dimethyl-3-furyl)-9-methyl-7-oxa-5,8-diazabicyclo[4.3.0]no N-[2-(cyclopentylcarbamoyl)pheny…

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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) 3.70 -0.73 -13.98 2 8 0 110 458.518 5 ↓

Analogs

30976219
30976219

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Popular Name: 4-(2,5-dimethyl-3-furyl)-9-methyl-N-(8-quinolyl)-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene 4-(2,5-dimethyl-3-furyl)-9-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) 3.11 -0.11 -12.82 1 7 0 94 398.422 3 ↓

Analogs

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Popular Name: N-[2-(5-bromo-2-thienyl)ethyl]-4,9-dimethyl-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-2-ca N-[2-(5-bromo-2-thienyl)ethyl]-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) 3.25 4.76 -15.71 1 5 0 68 380.267 4 ↓

Analogs

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Popular Name: (2-tert-butoxy-2-oxo-ethyl) (2-tert-butoxy-2-oxo-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) 2.66 7.02 -11.06 0 7 0 92 332.356 7 ↓

Analogs

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Popular Name: 2-(5-chloroisoxazolo[5,4-b]pyridin-3-yl)oxyethanamine 2-(5-chloroisoxazolo[5,4-b]pyrid…

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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) 0.64 -2.26 -50.22 3 5 1 76 214.632 3 ↓
Hi High (pH 8-9.5) 0.64 -2.65 -6.01 2 5 0 74 213.624 3 ↓

Analogs

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Popular Name: 2-(5-chloroisoxazolo[5,4-b]pyridin-3-yl)sulfanylethanamine 2-(5-chloroisoxazolo[5,4-b]pyrid…

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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) 1.18 0.66 -52.55 3 4 1 67 230.7 3 ↓
Hi High (pH 8-9.5) 1.18 0.26 -7.02 2 4 0 65 229.692 3 ↓

Analogs

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Popular Name: N-[2-(benzenesulfonyl)ethyl]-3-methyl-isoxazolo[5,4-b]pyridine-5-carboxamide N-[2-(benzenesulfonyl)ethyl]-3-m…

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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) 0.72 1.4 -22.29 1 7 0 102 345.38 5 ↓

Analogs

25397668
25397668

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Popular Name: 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]isoxazolo[5,4-b]pyridine-5-carboxamide 3-methyl-N-[2-(trifluoromethylsu…

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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) 4.30 2.41 -13.52 1 5 0 68 305.281 5 ↓

Analogs

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Popular Name: 4-cyclopropyl-9-methyl-N'-pyrazin-2-ylcarbonyl-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-2 4-cyclopropyl-9-methyl-N'-pyrazi…

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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) 0.30 -5.83 -13.84 2 9 0 123 338.327 4 ↓

Analogs

36613794
36613794
36613795
36613795
36617469
36617469

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Popular Name: 4-cyclopropyl-9-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10- 4-cyclopropyl-9-methyl-N-[2-(1-p…

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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) 2.43 -1.45 -19.1 1 7 0 86 387.443 6 ↓

Analogs

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Popular Name: 9-isopropyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-3 9-isopropyl-N-(5-phenyl-1,3,4-th…

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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) 3.61 -0.81 -16.57 1 7 0 94 365.418 4 ↓

Analogs

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Popular Name: 9-isopropyl-N-BLAHyl-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-3-carboxamide 9-isopropyl-N-BLAHyl-7-oxa-5,8-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) 4.70 -1.66 -13.5 1 6 0 81 388.452 3 ↓

Analogs

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Popular Name: 9-isopropyl-N-[4-(2-pyridyl)thiazol-2-yl]-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-3-carb 9-isopropyl-N-[4-(2-pyridyl)thia…

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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) 2.56 -1.91 -12.64 1 7 0 94 365.418 4 ↓

Analogs

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Popular Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-3-methyl-isoxazolo[5,4-b]pyridine-5-carboxamide N-[2-(2,5-dimethoxyphenyl)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) 2.07 3.03 -15.2 1 7 0 86 341.367 6 ↓

Analogs

25062758
25062758

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Popular Name: N-methyl-1-[[9-methyl-4-(2-thienyl)-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl]carbonyl N-methyl-1-[[9-methyl-4-(2-thien…

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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) 1.50 -3.66 -17.85 1 7 0 88 384.461 3 ↓

Analogs

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Popular Name: N-ethyl-3,6-dimethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]isoxazolo[5,4-b]pyridine-4-carboxamide N-ethyl-3,6-dimethyl-N-[[(2S)-te…

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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) 1.14 4.96 -14.31 0 6 0 68 303.362 4 ↓

Analogs

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Popular Name: N-ethyl-3,6-dimethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]isoxazolo[5,4-b]pyridine-4-carboxamide N-ethyl-3,6-dimethyl-N-[[(2R)-te…

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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) 1.14 4.37 -11.39 0 6 0 68 303.362 4 ↓

Analogs

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Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-3,6-dimethyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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 1.3 -12.5 1 6 0 79 275.308 4 ↓

Analogs

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Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-3-methyl-isoxazolo[5,4-b]pyridine-5-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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) -0.27 0.42 -11.55 1 6 0 79 261.281 4 ↓

Analogs

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Popular Name: N-[2-(2-cyano-3-fluoro-anilino)ethyl]-3,6-dimethyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-[2-(2-cyano-3-fluoro-anilino)e…

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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) 1.92 3.51 -22.97 2 7 0 104 353.357 5 ↓

Analogs

25769253
25769253

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Popular Name: 4-(2-furyl)-9-methyl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8 4-(2-furyl)-9-methyl-N-(4,5,6,7-…

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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 -2.3 -11.41 1 7 0 94 380.429 3 ↓

Analogs

36617445
36617445

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Popular Name: 6-(3,4-dimethylphenyl)-3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 6-(3,4-dimethylphenyl)-3-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) 4.59 7.32 -8.03 0 3 0 39 306.287 2 ↓

Analogs

20605105
20605105
20605809
20605809

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Popular Name: 6-(4-isopropylphenyl)-3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 6-(4-isopropylphenyl)-3-methyl-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) 5.28 7.9 -7.44 0 3 0 39 320.314 3 ↓

Analogs

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Popular Name: 6-(1-adamantyl)-4-(difluoromethyl)-3-methyl-isoxazolo[5,4-b]pyridine 6-(1-adamantyl)-4-(difluoromethy…

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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) 4.88 7.92 -9.21 0 3 0 39 318.367 2 ↓

Analogs

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Popular Name: 6-(1-adamantyl)-3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 6-(1-adamantyl)-3-methyl-4-(trif…

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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) 5.24 7.96 -6.42 0 3 0 39 336.357 2 ↓

Analogs

36617476
36617476
36617488
36617488

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Popular Name: 3-(1,3-benzodioxol-5-yl)-6-[4-(difluoromethoxy)phenyl]-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 3-(1,3-benzodioxol-5-yl)-6-[4-(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) 5.72 6.87 -11.19 0 6 0 67 450.319 5 ↓

Analogs

36617504
36617504
40165781
40165781
40165783
40165783

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Popular Name: 6-(1,3-benzodioxol-5-yl)-3-methyl-isoxazolo[5,4-b]pyridine-4-carboxylic 6-(1,3-benzodioxol-5-yl)-3-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) 2.33 3.07 -40.49 0 7 -1 98 297.246 2 ↓

Analogs

20605555
20605555

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Popular Name: 6-(4-bromophenyl)-3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 6-(4-bromophenyl)-3-methyl-4-(tr…

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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) 4.58 6.59 -7.39 0 3 0 39 357.129 2 ↓

Analogs

20605096
20605096

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Popular Name: 3-methyl-6-(1-naphthyl)-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 3-methyl-6-(1-naphthyl)-4-(trifl…

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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) 4.93 8.52 -9.54 0 3 0 39 328.293 2 ↓

Analogs

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Popular Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 6-(2,3-dihydro-1,4-benzodioxin-6…

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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 5.11 -11.37 0 5 0 57 336.269 2 ↓

Analogs

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Popular Name: 3-cyclopropyl-6-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridine 3-cyclopropyl-6-methyl-4-(triflu…

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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 4.4 -8.63 0 3 0 39 242.2 2 ↓

Analogs

36618404
36618404
36618498
36618498

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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) 2.86 7.53 -12.16 0 7 0 83 348.362 5 ↓

Analogs

36617430
36617430
36617470
36617470
36617498
36617498
36617501
36617501
36617503
36617503

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Popular Name: 6-(2,4-dichlorophenyl)-3-phenyl-isoxazolo[5,4-b]pyridine-4-carboxylic 6-(2,4-dichlorophenyl)-3-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) 5.18 9.21 -41.31 0 5 -1 79 384.198 3 ↓

Analogs

36617337
36617337
36617500
36617500
36617502
36617502

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Popular Name: 6-[3-(difluoromethoxy)phenyl]-3-phenyl-isoxazolo[5,4-b]pyridine-4-carboxylic 6-[3-(difluoromethoxy)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) 4.48 7.06 -47.75 0 6 -1 88 381.314 5 ↓

Analogs

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Popular Name: N-[5-[(3-chlorophenyl)methyl]thiazol-2-yl]-4,9-dimethyl-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-t N-[5-[(3-chlorophenyl)methyl]thi…

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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) 4.22 -2.14 -18.13 1 6 0 81 398.875 4 ↓

Analogs

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Popular Name: (4-cyclopropyl-9-methyl-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)-(9-thia-4-azabicycl (4-cyclopropyl-9-methyl-7-oxa-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) 2.02 -1.94 -12.58 0 5 0 59 339.42 2 ↓

Analogs

21629365
21629365

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Popular Name: [4-(4-fluorophenyl)-9-methyl-7-oxa-5,8-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl]-(9-thia-4-azab [4-(4-fluorophenyl)-9-methyl-7-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) 3.27 -0.53 -13.42 0 5 0 59 393.443 2 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-[(3-methylisoxazolo[5,4-b]pyridine-5-carbonyl)amino]pentanoic (2S)-2-methyl-2-[(3-methylisoxaz…

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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) -0.64 3.83 -52.69 1 7 -1 108 290.299 5 ↓

Analogs

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Popular Name: (2R)-2-methyl-2-[(3-methylisoxazolo[5,4-b]pyridine-5-carbonyl)amino]pentanoic (2R)-2-methyl-2-[(3-methylisoxaz…

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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) -0.64 3.83 -52.78 1 7 -1 108 290.299 5 ↓

Analogs

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Popular Name: N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-6-(2-furyl)-3-methyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-[4-(1,3-benzodioxol-5-yl)thiaz…

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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) 3.52 5.97 -15.91 1 9 0 113 446.444 4 ↓

Analogs

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Popular Name: (NE)-3-methyl-N-(3-methylthiazol-2-ylidene)-6-phenyl-isoxazolo[5,4-b]pyridine-4-carboxamide (NE)-3-methyl-N-(3-methylthiazol…

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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) 3.81 5.79 -15.24 0 6 0 73 350.403 2 ↓

Analogs

12227020
12227020
22318500
22318500
36614213
36614213
10641729
10641729
10641789
10641789

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Popular Name: N-(4-acetamidophenyl)-3-methyl-6-phenyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-(4-acetamidophenyl)-3-methyl-6…

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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) 2.98 -1.87 -18.82 2 7 0 97 386.411 4 ↓

Analogs

25006603
25006603
25006607
25006607
10641766
10641766

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Popular Name: N-(4-acetylphenyl)-3-methyl-6-phenyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-(4-acetylphenyl)-3-methyl-6-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) 3.66 -0.36 -17.11 1 6 0 85 371.396 4 ↓

Analogs

21964236
21964236
25392957
25392957
25392962
25392962
25405836
25405836
25405838
25405838

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Popular Name: N-benzyl-3-methyl-6-phenyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-benzyl-3-methyl-6-phenyl-isoxa…

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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 -1.5 -12.08 1 5 0 68 343.386 4 ↓

Analogs

12227059
12227059
12227245
12227245
12892111
12892111
22318500
22318500
36614231
36614231

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Popular Name: 3-methyl-N,6-diphenyl-isoxazolo[5,4-b]pyridine-4-carboxamide 3-methyl-N,6-diphenyl-isoxazolo[…

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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) 3.76 6.84 -16.69 1 5 0 68 329.359 3 ↓

Analogs

12892111
12892111
12897503
12897503
22318500
22318500
12227020
12227020
10641816
10641816

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Popular Name: 3-methyl-N-(o-tolyl)-6-phenyl-isoxazolo[5,4-b]pyridine-4-carboxamide 3-methyl-N-(o-tolyl)-6-phenyl-is…

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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) 4.16 -0.3 -13.1 1 5 0 68 343.386 3 ↓

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-3-methyl-6-phenyl-isoxazolo[5,4-b]pyridine-4-carboxamide N-(2,3-dimethylphenyl)-3-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) 4.56 -0.07 -12.62 1 5 0 68 357.413 3 ↓

Parameters Provided:

ring.id = 7243
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 = 7243 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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