UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(4R,5R,6R)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5R,6R)-4-hydroxy-6-(4-hydro…

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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) 3.16 3.51 -28.75 4 8 0 127 447.416 5 ↓
Hi High (pH 8-9.5) 3.16 5.01 -91.11 2 8 -2 133 445.4 5 ↓

Analogs

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Popular Name: [(4R,5S,6R)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5S,6R)-4-hydroxy-6-(4-hydro…

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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) 3.16 3.21 -18.35 4 8 0 127 447.416 5 ↓
Hi High (pH 8-9.5) 3.16 4.72 -91.21 2 8 -2 133 445.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5R,6S)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5R,6S)-4-hydroxy-6-(4-hydro…

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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) 3.16 3.3 -18.59 4 8 0 127 447.416 5 ↓
Hi High (pH 8-9.5) 3.16 4.79 -96.29 2 8 -2 133 445.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-4-hydroxy-6-(4-hydroxy-3-nitro-phenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5- [(4R,5S,6S)-4-hydroxy-6-(4-hydro…

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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) 3.16 3.57 -17.61 4 8 0 127 447.416 5 ↓
Hi High (pH 8-9.5) 3.16 5.07 -84.55 2 8 -2 133 445.4 5 ↓

Analogs

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Popular Name: [4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)-1-piperidyl]-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrim [4-[(2-chlorophenyl)methyl]-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) 2.36 -6.02 -21.53 3 5 0 65 395.956 4 ↓

Analogs

11839703
11839703

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Popular Name: N-[[(2S)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2 N-[[(2S)-7-(1,3-benzothiazol-2-y…

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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) 5.70 -7.4 -28.3 3 6 0 75 466.632 5 ↓

Analogs

11839701
11839701

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Popular Name: N-[[(2R)-7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2 N-[[(2R)-7-(1,3-benzothiazol-2-y…

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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) 5.70 -7.3 -26.71 3 6 0 75 466.632 5 ↓

Analogs

11840892
11840892

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Popular Name: [(3R)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]-1-piperidyl]-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimi [(3R)-3-[2-methyl-5-(m-tolyl)pyr…

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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) 2.85 -4.92 -23.12 2 6 0 70 423.586 3 ↓

Analogs

11840891
11840891

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Popular Name: [(3S)-3-[2-methyl-5-(m-tolyl)pyrimidin-4-yl]-1-piperidyl]-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimi [(3S)-3-[2-methyl-5-(m-tolyl)pyr…

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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) 2.85 -4.81 -24.95 2 6 0 70 423.586 3 ↓

Analogs

11976523
11976523

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Popular Name: N-[[(2S)-5-fluoro-7-(2-pyridyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexa N-[[(2S)-5-fluoro-7-(2-pyridyl)-…

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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) 3.72 -5.68 -25.94 3 6 0 75 414.506 5 ↓
Lo Low (pH 4.5-6) 3.72 -5.37 -51.7 4 6 1 77 415.514 5 ↓

Analogs

11976516
11976516

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Popular Name: N-[[(2R)-5-fluoro-7-(2-pyridyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexa N-[[(2R)-5-fluoro-7-(2-pyridyl)-…

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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) 3.72 -5.68 -24.65 3 6 0 75 414.506 5 ↓
Lo Low (pH 4.5-6) 3.72 -5.37 -55.04 4 6 1 77 415.514 5 ↓

Analogs

11976534
11976534

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Popular Name: N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thiox N-[[(2S)-7-(3,6-dimethylpyrazin-…

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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) 3.36 -7.42 -27.8 3 7 0 88 425.558 5 ↓

Analogs

11976529
11976529

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Popular Name: N-[[(2R)-7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thiox N-[[(2R)-7-(3,6-dimethylpyrazin-…

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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) 3.36 -7.41 -26.29 3 7 0 88 425.558 5 ↓

Analogs

11978662
11978662

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Popular Name: N-[[(2R)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6 N-[[(2R)-7-chloro-5-(2-methylsul…

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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) 4.80 -7.85 -25.86 3 7 0 88 478.043 6 ↓

Analogs

11978655
11978655

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Popular Name: N-[[(2S)-7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6 N-[[(2S)-7-chloro-5-(2-methylsul…

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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) 4.80 -7.86 -27.1 3 7 0 88 478.043 6 ↓

Analogs

11980303
11980303

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Popular Name: (5S)-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-car (5S)-3-[2-(4-methoxyphenyl)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) 2.02 -6.06 -26.45 3 9 0 103 487.626 6 ↓

Analogs

11980297
11980297

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Popular Name: (5R)-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-car (5R)-3-[2-(4-methoxyphenyl)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) 2.02 -6.27 -27.33 3 9 0 103 487.626 6 ↓

Analogs

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Popular Name: N-[[3-methyl-7-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-6,8-dihydro-5H-2,7-naphthy N-[[3-methyl-7-[(4S,6R)-6-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) 1.53 -7.69 -29.97 3 7 0 86 483.663 6 ↓

Analogs

943914
943914
8763649
8763649

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Popular Name: [(4R,5S,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5S,6S)-4-hydroxy-6-(3-pheno…

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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) 5.22 -3.96 -19.05 3 5 0 71 478.517 6 ↓

Analogs

28467134
28467134
28467138
28467138
28467141
28467141
1314439
1314439

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Popular Name: [(4R,5S,6R)-4-hydroxy-6-phenyl-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl)metha [(4R,5S,6R)-4-hydroxy-6-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) 3.49 -4.76 -10.35 3 4 0 61 386.42 4 ↓

Analogs

1314440
1314440
943923
943923

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Popular Name: [(4S,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4S,5S,6R)-6-(4-chlorophenyl)-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) 4.17 -4.52 -14.24 3 4 0 61 420.865 4 ↓

Analogs

943924
943924
8763670
8763670

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,5S,6S)-6-(2-chlorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4R,5S,6S)-6-(2-chlorophenyl)-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) 4.12 -4.32 -12.71 3 4 0 61 420.865 4 ↓

Analogs

11990804
11990804
11990805
11990805
57531389
57531389
57531390
57531390
57531391
57531391

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Popular Name: [(4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4S,5R,6R)-6-(3,4-dimethoxyphen…

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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) 3.13 -4.29 -18.04 3 6 0 80 446.472 6 ↓

Analogs

11990805
11990805
57531389
57531389
57531390
57531390
57531391
57531391
1314441
1314441

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Popular Name: [(4R,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4R,5R,6R)-6-(3,4-dimethoxyphen…

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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) 3.13 -4.34 -16.73 3 6 0 80 446.472 6 ↓

Analogs

57531389
57531389
57531390
57531390
57531391
57531391
1314441
1314441
11990803
11990803

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Popular Name: [(4R,5R,6S)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-( [(4R,5R,6S)-6-(3,4-dimethoxyphen…

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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) 3.13 -4.07 -16.98 3 6 0 80 446.472 6 ↓

Analogs

11990809
11990809
4387912
4387912
4387913
4387913

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Popular Name: [(4S,5R,6R)-4-hydroxy-6-(4-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4S,5R,6R)-4-hydroxy-6-(4-hydro…

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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) 3.01 -6.58 -16.33 4 5 0 82 402.419 4 ↓

Analogs

4387912
4387912
4387913
4387913

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Popular Name: [(4S,5R,6S)-4-hydroxy-6-(4-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4S,5R,6S)-4-hydroxy-6-(4-hydro…

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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) 3.01 -6.73 -12.02 4 5 0 82 402.419 4 ↓

Analogs

11990811
11990811
57531393
57531393
57531395
57531395
57531397
57531397
943940
943940

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Popular Name: [(4R,5R,6R)-6-(4-dimethylaminophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl] [(4R,5R,6R)-6-(4-dimethylaminoph…

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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) 3.59 -4.63 -14.91 3 5 0 65 429.489 5 ↓

Analogs

57531393
57531393
57531395
57531395
57531397
57531397
11990810
11990810
943940
943940

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Popular Name: [(4R,5R,6S)-6-(4-dimethylaminophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl] [(4R,5R,6S)-6-(4-dimethylaminoph…

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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) 3.59 -4.44 -14.33 3 5 0 65 429.489 5 ↓

Analogs

11990814
11990814
4387915
4387915
4387916
4387916

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Popular Name: [(4R,5R,6R)-4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5R,6R)-4-hydroxy-6-(3-hydro…

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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 -6.65 -14.8 4 5 0 82 402.419 4 ↓

Analogs

4387915
4387915
4387916
4387916

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Popular Name: [(4R,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-th [(4R,5R,6S)-4-hydroxy-6-(3-hydro…

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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 -6.37 -14.64 4 5 0 82 402.419 4 ↓

Analogs

11990817
11990817
4372003
4372003

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Popular Name: [(4S,5S,6R)-4-hydroxy-6-(4-pyridyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl) [(4S,5S,6R)-4-hydroxy-6-(4-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) 2.20 -5.14 -15.15 3 5 0 74 387.408 4 ↓
Lo Low (pH 4.5-6) 2.20 -5.03 -52.38 4 5 1 75 388.416 4 ↓

Analogs

4372003
4372003

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Popular Name: [(4S,5S,6S)-4-hydroxy-6-(4-pyridyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl) [(4S,5S,6S)-4-hydroxy-6-(4-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) 2.20 -5.49 -15.73 3 5 0 74 387.408 4 ↓
Lo Low (pH 4.5-6) 2.20 -5.38 -50.37 4 5 1 75 388.416 4 ↓

Analogs

1314444
1314444
4387919
4387919

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Popular Name: [(4S,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thi [(4S,5S,6R)-6-(4-fluorophenyl)-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) 3.65 -3.63 -14.91 3 4 0 61 404.41 4 ↓

Analogs

11990820
11990820
11990821
11990821
34911080
34911080
1314445
1314445
945423
945423

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Popular Name: [(4S,5S,6R)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5S,6R)-4-hydroxy-2-thioxo-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) 4.34 -2.47 -12.72 3 4 0 61 454.417 5 ↓

Analogs

11990821
11990821
34911080
34911080
1314445
1314445
11990819
11990819

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Popular Name: [(4S,5S,6S)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4S,5S,6S)-4-hydroxy-2-thioxo-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) 4.34 -2.65 -11.62 3 4 0 61 454.417 5 ↓

Analogs

34911080
34911080
1314445
1314445
11990819
11990819

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Popular Name: [(4R,5S,6S)-4-hydroxy-2-thioxo-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]hexahydropyrimidin-5 [(4R,5S,6S)-4-hydroxy-2-thioxo-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) 4.34 -2.31 -12.74 3 4 0 61 454.417 5 ↓

Analogs

1314446
1314446
4387922
4387922

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Popular Name: [(4R,5S,6R)-4-hydroxy-6-(2-thienyl)-2-thioxo-4-(trifluoromethyl)hexahydropyrimidin-5-yl]-(2-thienyl) [(4R,5S,6R)-4-hydroxy-6-(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) 3.39 -4.81 -11.25 3 4 0 61 392.449 4 ↓

Analogs

12028840
12028840

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Popular Name: N-[[(2S)-5-(2-acetylphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexahydr N-[[(2S)-5-(2-acetylphenyl)-2,3-…

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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) 4.62 -5.36 -26.82 3 6 0 79 437.565 6 ↓

Analogs

12028834
12028834

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Popular Name: N-[[(2R)-5-(2-acetylphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-thioxo-hexahydr N-[[(2R)-5-(2-acetylphenyl)-2,3-…

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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) 4.62 -5.35 -26.48 3 6 0 79 437.565 6 ↓

Analogs

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Popular Name: (4S,6R)-6-methyl-N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]oxazol-4-yl]methyl]-2 (4S,6R)-6-methyl-N-[[5-methyl-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) 2.90 -8.92 -29.34 4 8 0 108 483.619 6 ↓

Analogs

12034429
12034429

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Popular Name: N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-t N-[[(2R)-7-chloro-5-(2,5-dimetho…

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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) 5.42 -5.81 -24.47 3 7 0 81 490.025 7 ↓

Analogs

12034426
12034426

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Popular Name: N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methyl-2-t N-[[(2S)-7-chloro-5-(2,5-dimetho…

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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) 5.42 -5.82 -26.32 3 7 0 81 490.025 7 ↓

Analogs

12035171
12035171

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Popular Name: N-[[(2S)-5-fluoro-7-(4-fluoro-3-methyl-phenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methy N-[[(2S)-5-fluoro-7-(4-fluoro-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) 5.40 -4.05 -24.65 3 5 0 62 445.535 5 ↓

Analogs

12035167
12035167

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Popular Name: N-[[(2R)-5-fluoro-7-(4-fluoro-3-methyl-phenyl)-2,3-dihydrobenzofuran-2-yl]methyl]-2-[(4S,6R)-6-methy N-[[(2R)-5-fluoro-7-(4-fluoro-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) 5.40 -3.99 -22 3 5 0 62 445.535 5 ↓

Analogs

12042250
12042250

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Popular Name: 2-dimethylamino-N-methyl-N-[(1R)-1-[1-[2-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidin-4-yl]acetyl]- 2-dimethylamino-N-methyl-N-[(1R)…

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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 -1.77 -64.5 3 7 1 69 474.695 8 ↓

Analogs

12042247
12042247

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Popular Name: 2-dimethylamino-N-methyl-N-[(1S)-1-[1-[2-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidin-4-yl]acetyl]- 2-dimethylamino-N-methyl-N-[(1S)…

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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 -1.83 -58.76 3 7 1 69 474.695 8 ↓

Analogs

12218599
12218599

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Popular Name: N,2-dimethyl-N-[(1R)-1-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-4-piperidyl]-2- N,2-dimethyl-N-[(1R)-1-[1-[(4S,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) 2.41 -2.85 -33.35 2 7 0 78 482.65 6 ↓

Analogs

12218598
12218598

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Popular Name: N,2-dimethyl-N-[(1S)-1-[1-[(4S,6R)-6-methyl-2-thioxo-hexahydropyrimidine-4-carbonyl]-4-piperidyl]-2- N,2-dimethyl-N-[(1S)-1-[1-[(4S,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) 2.41 -1.75 -31.79 2 7 0 78 482.65 6 ↓

Analogs

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Popular Name: (4S,6R)-N-[[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl]-6-methyl-2-thioxo-hexahydropyrimidi (4S,6R)-N-[[6-chloro-4-(cyclopen…

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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 -8.87 -20 4 7 0 91 432.981 5 ↓

Parameters Provided:

ring.id = 44884
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 = 44884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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