UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(5R)-4,6-dioxo-1-phenyl-2-thioxo-hexahydropyrimidin-5-yl]methyleneamino]pyridine-2-carboxamide N-[[(5R)-4,6-dioxo-1-phenyl-2-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) 0.24 6.01 -70.76 2 8 -1 112 366.382 4 ↓
Lo Low (pH 4.5-6) -0.22 5.97 -38.94 3 8 0 109 367.39 4 ↓

Analogs

15837242
15837242

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Popular Name: 4-[3-[(Z)-(1-allyl-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl] 4-[3-[(Z)-(1-allyl-4,6-dioxo-2-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) 2.34 9.91 -88.96 0 7 -2 103 407.451 5 ↓

Analogs

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Popular Name: (5Z)-1-butyl-2-thioxo-5-(BLAHylmethylene)hexahydropyrimidine-4,6-dione (5Z)-1-butyl-2-thioxo-5-(BLAHylm…

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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) 3.67 9.1 -41.31 0 5 -1 61 382.509 4 ↓
Mid Mid (pH 6-8) 3.22 10.18 -8.61 1 5 0 58 383.517 4 ↓

Analogs

19877795
19877795

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Popular Name: 3-[5-[(E)-[1-(3-chloro-2-methyl-phenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]-2-fu 3-[5-[(E)-[1-(3-chloro-2-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) 4.78 12.76 -112.89 0 7 -2 111 478.913 4 ↓

Analogs

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Popular Name: 6-hydroxy-5-[(Z)-[(5Z)-5-(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)-2-furylidene]methyl]-2-thioxo-1 6-hydroxy-5-[(Z)-[(5Z)-5-(3-nitr…

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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) 1.94 4.94 -91.28 1 9 -2 151 357.303 3 ↓
Mid Mid (pH 6-8) 1.94 4.36 -48.34 2 9 -1 148 358.311 3 ↓
Lo Low (pH 4.5-6) 1.48 5.44 -18.67 3 9 0 145 359.319 3 ↓

Analogs

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Popular Name: 2-[(4,6-dioxo-2-thioxo-1-[3-(trifluoromethyl)phenyl]tetrahydro-5(2H)-pyrimidinylidene)methyl]hydrazinecarboxamide 2-[(4,6-dioxo-2-thioxo-1-[3-(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) 0.73 1.75 -47.33 4 8 -1 125 372.308 4 ↓
Lo Low (pH 4.5-6) 0.27 2.83 -18.4 5 8 0 122 373.316 4 ↓

Analogs

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Popular Name: (5Z)-1-(3-chlorophenyl)-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(3-chlorophenyl)-5-[(1-pi…

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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) 2.39 6.84 -43.62 1 6 -1 73 363.85 3 ↓
Lo Low (pH 4.5-6) 1.93 7.92 -9.28 2 6 0 70 364.858 3 ↓

Analogs

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Popular Name: (5Z)-1-(4-fluorophenyl)-5-[(morpholinoamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(4-fluorophenyl)-5-[(morp…

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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) 0.63 3.17 -42.85 1 7 -1 82 349.367 3 ↓
Lo Low (pH 4.5-6) 0.17 5.14 -9.79 2 7 0 79 350.375 3 ↓

Analogs

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Popular Name: (5Z)-5-(1H-indol-3-ylmethylene)-1-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-5-(1H-indol-3-ylmethylene)-…

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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) 3.03 8.76 -49.23 1 5 -1 74 360.418 2 ↓
Lo Low (pH 4.5-6) 2.58 9.84 -13.04 2 5 0 71 361.426 2 ↓

Analogs

36569257
36569257
6638224
6638224

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Popular Name: (5Z)-1-methyl-5-[(morpholinoamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-methyl-5-[(morpholinoamin…

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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 -0.36 -41.76 1 7 -1 82 269.306 2 ↓
Mid Mid (pH 6-8) -1.27 1.6 -8.63 2 7 0 79 270.314 2 ↓

Analogs

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Popular Name: (5Z)-5-[(morpholinoamino)methylene]-2-thioxo-1-[3-(trifluoromethyl)phenyl]hexahydropyrimidine-4,6-di (5Z)-5-[(morpholinoamino)methyle…

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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) 1.55 4.88 -43.93 1 7 -1 82 399.374 4 ↓
Lo Low (pH 4.5-6) 1.09 5.95 -11.52 2 7 0 79 400.382 4 ↓

Analogs

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Popular Name: (5Z)-1-(4-fluorophenyl)-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(4-fluorophenyl)-5-[(1-pi…

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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 6.4 -40.68 1 6 -1 73 347.395 3 ↓
Lo Low (pH 4.5-6) 1.23 7.48 -8.38 2 6 0 70 348.403 3 ↓

Analogs

9109800
9109800

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Popular Name: (5Z)-1-(m-tolyl)-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(m-tolyl)-5-[(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) 2.16 6.99 -45.83 1 6 -1 73 343.432 3 ↓
Lo Low (pH 4.5-6) 1.70 8.07 -9.36 2 6 0 70 344.44 3 ↓

Analogs

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Popular Name: (5Z)-1-cyclohexyl-5-[(morpholinoamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-cyclohexyl-5-[(morpholino…

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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) 1.09 3 -44.19 1 7 -1 82 337.425 3 ↓
Mid Mid (pH 6-8) 0.64 4.97 -7.88 2 7 0 79 338.433 3 ↓

Analogs

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Popular Name: (5Z)-1-butyl-5-[(morpholinoamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-butyl-5-[(morpholinoamino…

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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) 0.63 2.21 -42.55 1 7 -1 82 311.387 5 ↓
Mid Mid (pH 6-8) 0.17 4.16 -8 2 7 0 79 312.395 5 ↓

Analogs

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Popular Name: (5Z)-1-(4-ethoxyphenyl)-5-[[5-(4-nitrophenyl)-2-furyl]methylene]-2-thioxo-hexahydropyrimidine-4,6-di (5Z)-1-(4-ethoxyphenyl)-5-[[5-(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) 4.00 12.13 -49.01 0 9 -1 126 462.463 6 ↓

Analogs

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Popular Name: (5Z)-1-methyl-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-methyl-5-[(1-piperidylami…

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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) 0.25 3.12 -40.3 1 6 -1 73 267.334 2 ↓
Mid Mid (pH 6-8) -0.21 4.19 -7.57 2 6 0 70 268.342 2 ↓

Analogs

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Popular Name: 2-[4-[(Z)-[4,6-dioxo-1-(p-tolyl)-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]-2-methoxy-phenoxy]ace 2-[4-[(Z)-[4,6-dioxo-1-(p-tolyl)…

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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) 1.78 8.5 -97.27 0 8 -2 117 424.434 6 ↓

Analogs

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Popular Name: (5Z)-1-(3-methoxyphenyl)-5-[(morpholinoamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(3-methoxyphenyl)-5-[(mor…

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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) 0.71 3.2 -46.96 1 8 -1 92 361.403 4 ↓
Lo Low (pH 4.5-6) 0.25 4.28 -12.12 2 8 0 89 362.411 4 ↓

Analogs

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Popular Name: (5Z)-5-[(morpholinoamino)methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-5-[(morpholinoamino)methyle…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.91 3.78 -47.45 1 7 -1 82 345.404 3 ↓
Lo Low (pH 4.5-6) 0.45 5.76 -10.49 2 7 0 79 346.412 3 ↓

Analogs

9165742
9165742

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Popular Name: (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylene]-1-(p-tolyl)-2-thioxo-hexahydropyrim (5Z)-5-[[(4R)-3-methyl-5-oxo-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) 2.86 9.28 -46.08 0 7 -1 91 417.47 3 ↓
Lo Low (pH 4.5-6) 2.40 10.35 -15.94 1 7 0 88 418.478 3 ↓

Analogs

33930237
33930237

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Popular Name: (5Z)-1-(4-isopropylphenyl)-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(4-isopropylphenyl)-5-[(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) 3.04 8.27 -44.97 1 6 -1 73 371.486 4 ↓
Lo Low (pH 4.5-6) 2.58 9.35 -8.73 2 6 0 70 372.494 4 ↓

Analogs

33930101
33930101

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Popular Name: (5Z)-1-(2-fluorophenyl)-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(2-fluorophenyl)-5-[(1-pi…

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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) 1.85 6.54 -48.33 1 6 -1 73 347.395 3 ↓
Lo Low (pH 4.5-6) 1.40 7.62 -11.24 2 6 0 70 348.403 3 ↓

Analogs

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Popular Name: (5Z)-1-(4-ethoxyphenyl)-5-[(1-piperidylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione (5Z)-1-(4-ethoxyphenyl)-5-[(1-pi…

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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) 1.96 6.58 -44.06 1 7 -1 82 373.458 5 ↓
Lo Low (pH 4.5-6) 1.50 7.65 -9.43 2 7 0 79 374.466 5 ↓

Analogs

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Popular Name: N-(4-(2-(3-((4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl)-2,5-dimethyl-1H-indol-1-yl)ethoxy)phenyl)acetamide N-(4-(2-(3-((4,6-dioxo-2-thioxot…

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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 8.11 -56.82 2 8 -1 112 475.55 6 ↓
Lo Low (pH 4.5-6) 2.86 8.11 -56.47 2 8 -1 112 475.55 6 ↓
Lo Low (pH 4.5-6) 2.40 9.19 -21.96 3 8 0 109 476.558 6 ↓

Analogs

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Popular Name: 1-[[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]methyl]amino]guanidine 1-[[(E)-[1-(2-methoxyphenyl)-4,6…

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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) -0.33 2.66 -56.02 5 9 -1 141 333.353 5 ↓
Lo Low (pH 4.5-6) -0.92 4.48 -50.56 7 9 1 142 335.369 4 ↓
Lo Low (pH 4.5-6) -0.79 4.46 -54.5 7 9 1 140 335.369 5 ↓

Analogs

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Popular Name: (2S)-2-[(2E)-2-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]ethyl]pentanedioi (2S)-2-[(2E)-2-[1-(4-fluoropheny…

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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) 0.68 6.87 -178.23 0 8 -3 138 391.356 7 ↓
Lo Low (pH 4.5-6) 0.22 6.83 -48.98 2 8 -1 132 393.372 7 ↓

Analogs

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Popular Name: (2R)-2-[(2E)-2-[1-(4-fluorophenyl)-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene]ethyl]pentanedioi (2R)-2-[(2E)-2-[1-(4-fluoropheny…

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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) 0.68 6.87 -178.38 0 8 -3 138 391.356 7 ↓
Lo Low (pH 4.5-6) 0.22 6.83 -49.07 2 8 -1 132 393.372 7 ↓

Analogs

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Popular Name: 1-[[(E)-(1-butyl-4,6-dioxo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]amino]guanidine 1-[[(E)-(1-butyl-4,6-dioxo-2-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) -0.39 2.33 -46.96 5 8 -1 132 283.337 6 ↓
Ref Reference (pH 7) -0.39 2.25 -49.89 5 8 -1 132 283.337 6 ↓
Mid Mid (pH 6-8) -0.39 2.29 -56.35 6 8 0 134 284.345 6 ↓

Analogs

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Popular Name: (5E)-5-[(N'-(2-diethylaminoethyl)hydrazino)methylene]-1-sec-butyl-2-thioxo-hexahydropyrimidine-4,6-d (5E)-5-[(N'-(2-diethylaminoethyl…

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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) 1.12 5.71 -63.96 3 7 0 86 341.481 9 ↓
Hi High (pH 8-9.5) 1.12 3.4 -41 2 7 -1 85 340.473 9 ↓
Mid Mid (pH 6-8) 0.66 6.79 -48.15 4 7 1 83 342.489 9 ↓

Analogs

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Popular Name: (5E)-5-[(N'-(2-diethylaminoethyl)hydrazino)methylene]-1-sec-butyl-2-thioxo-hexahydropyrimidine-4,6-d (5E)-5-[(N'-(2-diethylaminoethyl…

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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) 1.12 6.02 -62.75 3 7 0 86 341.481 9 ↓
Hi High (pH 8-9.5) 1.12 3.82 -40.81 2 7 -1 85 340.473 9 ↓
Mid Mid (pH 6-8) 0.66 7.11 -46.93 4 7 1 83 342.489 9 ↓

Analogs

36498577
36498577
36498595
36498595

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Popular Name: N-[2-[2-[(Z)-(4,6-dioxo-1-sec-butyl-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-1H-indol-3-yl]ethy N-[2-[2-[(Z)-(4,6-dioxo-1-sec-bu…

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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 8.13 -46.64 2 7 -1 103 425.534 7 ↓
Lo Low (pH 4.5-6) 2.50 9.22 -16.51 3 7 0 100 426.542 7 ↓

Analogs

20898976
20898976
20898996
20898996
20898999
20898999
20899016
20899016
20899018
20899018

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Popular Name: 5-[(5R)-1-acetyl-5-phenyl-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-one 5-[(5R)-1-acetyl-5-phenyl-4,5-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) 0.49 4.79 -47.28 1 7 -1 90 343.388 1 ↓
Lo Low (pH 4.5-6) 0.03 5.84 -14.17 2 7 0 87 344.396 1 ↓

Analogs

20898996
20898996
20898999
20898999
20899016
20899016
20899018
20899018
20898974
20898974

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Popular Name: 5-[(5S)-1-acetyl-5-phenyl-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin-4-one 5-[(5S)-1-acetyl-5-phenyl-4,5-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) 0.49 4.79 -47.29 1 7 -1 90 343.388 1 ↓
Lo Low (pH 4.5-6) 0.03 5.84 -14.19 2 7 0 87 344.396 1 ↓

Analogs

20898980
20898980
20899020
20899020
20899022
20899022

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Popular Name: 5-[(5S)-1-acetyl-5-(4-ethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5S)-1-acetyl-5-(4-ethoxyphen…

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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) 0.92 5.02 -48.21 1 8 -1 100 387.441 3 ↓
Lo Low (pH 4.5-6) 0.46 6.07 -15.97 2 8 0 96 388.449 3 ↓

Analogs

20899020
20899020
20899022
20899022
20898978
20898978

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-ethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5R)-1-acetyl-5-(4-ethoxyphen…

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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) 0.92 5.03 -48.23 1 8 -1 100 387.441 3 ↓
Lo Low (pH 4.5-6) 0.46 6.08 -15.99 2 8 0 96 388.449 3 ↓

Analogs

20898983
20898983
20899023
20899023
20899025
20899025

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Popular Name: 5-[(5S)-1-acetyl-5-(3,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5S)-1-acetyl-5-(3,4-dimethox…

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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) 0.14 4.03 -50.17 1 9 -1 109 403.44 3 ↓
Lo Low (pH 4.5-6) -0.32 5.07 -18.3 2 9 0 106 404.448 3 ↓

Analogs

20899023
20899023
20899025
20899025
20898981
20898981

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Popular Name: 5-[(5R)-1-acetyl-5-(3,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5R)-1-acetyl-5-(3,4-dimethox…

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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) 0.14 4.03 -50.15 1 9 -1 109 403.44 3 ↓
Lo Low (pH 4.5-6) -0.32 5.08 -18.33 2 9 0 106 404.448 3 ↓

Analogs

20898986
20898986
20899027
20899027
20899029
20899029

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Popular Name: 5-[(5S)-1-acetyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H- 5-[(5S)-1-acetyl-5-(3,4,5-trimet…

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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 3.96 -51.11 1 10 -1 118 433.466 4 ↓
Lo Low (pH 4.5-6) -0.34 5.01 -20.29 2 10 0 115 434.474 4 ↓

Analogs

20899027
20899027
20899029
20899029
20898984
20898984

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Popular Name: 5-[(5R)-1-acetyl-5-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H- 5-[(5R)-1-acetyl-5-(3,4,5-trimet…

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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 3.96 -51.65 1 10 -1 118 433.466 4 ↓
Lo Low (pH 4.5-6) -0.34 5.01 -20.3 2 10 0 115 434.474 4 ↓

Analogs

20898990
20898990
20899031
20899031
20899033
20899033

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Popular Name: 5-[(5S)-1-acetyl-5-(2,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5S)-1-acetyl-5-(2,4-dimethox…

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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) 0.53 3.38 -49.51 1 9 -1 109 403.44 3 ↓
Lo Low (pH 4.5-6) 0.07 4.43 -15.91 2 9 0 106 404.448 3 ↓

Analogs

20899031
20899031
20899033
20899033
20898988
20898988

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Popular Name: 5-[(5R)-1-acetyl-5-(2,4-dimethoxyphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyr 5-[(5R)-1-acetyl-5-(2,4-dimethox…

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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) 0.53 3.38 -49.47 1 9 -1 109 403.44 3 ↓
Lo Low (pH 4.5-6) 0.07 4.43 -15.9 2 9 0 106 404.448 3 ↓

Analogs

20898994
20898994
20899035
20899035
20899037
20899037

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Popular Name: 5-[(5S)-1-acetyl-5-(4-dimethylaminophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-p 5-[(5S)-1-acetyl-5-(4-dimethylam…

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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 5.28 -48.9 1 8 -1 94 386.457 2 ↓

Analogs

20899035
20899035
20899037
20899037
20898992
20898992

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Popular Name: 5-[(5R)-1-acetyl-5-(4-dimethylaminophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-p 5-[(5R)-1-acetyl-5-(4-dimethylam…

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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 5.28 -48.82 1 8 -1 94 386.457 2 ↓

Analogs

20898999
20898999
20899039
20899039
20899041
20899041
20898974
20898974
20898976
20898976

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Popular Name: 5-[(5S)-1-acetyl-5-(4-isopropylphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrim 5-[(5S)-1-acetyl-5-(4-isopropylp…

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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) 2.00 6.73 -47.19 1 7 -1 90 385.469 2 ↓
Lo Low (pH 4.5-6) 1.54 7.78 -14.23 2 7 0 87 386.477 2 ↓

Analogs

20899039
20899039
20899041
20899041
20898974
20898974
20898976
20898976
20898996
20898996

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-1-acetyl-5-(4-isopropylphenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrim 5-[(5R)-1-acetyl-5-(4-isopropylp…

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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) 2.00 6.74 -47.24 1 7 -1 90 385.469 2 ↓
Lo Low (pH 4.5-6) 1.54 7.79 -14.21 2 7 0 87 386.477 2 ↓

Analogs

20899002
20899002

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Popular Name: 5-[(5R)-1-acetyl-5-(4-chlorophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5R)-1-acetyl-5-(4-chlorophen…

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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) 1.17 5.31 -46.68 1 7 -1 90 377.833 1 ↓
Lo Low (pH 4.5-6) 0.71 6.36 -14.81 2 7 0 87 378.841 1 ↓

Analogs

20899000
20899000

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Popular Name: 5-[(5S)-1-acetyl-5-(4-chlorophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidi 5-[(5S)-1-acetyl-5-(4-chlorophen…

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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) 1.17 5.3 -46.66 1 7 -1 90 377.833 1 ↓
Lo Low (pH 4.5-6) 0.71 6.35 -14.82 2 7 0 87 378.841 1 ↓

Analogs

20899006
20899006
20899043
20899043
20899046
20899046

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Popular Name: 5-[(5R)-1-acetyl-5-(4-bromophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin 5-[(5R)-1-acetyl-5-(4-bromopheny…

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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) 1.30 5.42 -46.61 1 7 -1 90 422.284 1 ↓
Lo Low (pH 4.5-6) 0.84 6.47 -14.73 2 7 0 87 423.292 1 ↓

Analogs

20899043
20899043
20899046
20899046
20899004
20899004

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Popular Name: 5-[(5S)-1-acetyl-5-(4-bromophenyl)-4,5-dihydropyrazol-3-yl]-6-hydroxy-3-methyl-2-thioxo-1H-pyrimidin 5-[(5S)-1-acetyl-5-(4-bromopheny…

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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) 1.30 5.41 -46.58 1 7 -1 90 422.284 1 ↓
Lo Low (pH 4.5-6) 0.84 6.46 -14.74 2 7 0 87 423.292 1 ↓

Parameters Provided:

ring.id = 23207
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 = 23207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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