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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(dimethylBLAHyl)-1-(1H-indol-4-yl)methanimine N-(dimethylBLAHyl)-1-(1H-indol-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) 2.80 7.03 -38.69 2 4 1 36 309.437 2 ↓
    Ref Reference (pH 7) 2.80 4.91 -30.3 2 4 1 36 309.437 2 ↓
    Lo Low (pH 4.5-6) 2.80 7.37 -92.28 3 4 2 37 310.445 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-(4-chlorobenzoyl)-5-nitro-1,3,7-triazabicyclo[3.3.1]nonan-7-yl]-(4-chlorophenyl)methanone [3-(4-chlorobenzoyl)-5-nitro-1,3…

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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) 2.42 9.61 -11.03 0 8 0 90 449.294 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2R)-3-(benzenesulfonyl)-2-phenyl-hexahydropyrimidin-1-yl]-2-morpholino-ethanone 1-[(2R)-3-(benzenesulfonyl)-2-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) 2.18 5.85 -17.28 0 7 0 70 429.542 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2S)-3-(benzenesulfonyl)-2-phenyl-hexahydropyrimidin-1-yl]-2-morpholino-ethanone 1-[(2S)-3-(benzenesulfonyl)-2-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) 2.18 5.79 -17.71 0 7 0 70 429.542 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-[(3-chlorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]hexahydropyrimidin (2S)-1-[(3-chlorophenyl)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) 5.73 12.52 -34 1 4 1 26 455.981 7 ↓
    Hi High (pH 8-9.5) 5.73 12.03 -35.99 1 4 1 26 455.981 7 ↓
    Hi High (pH 8-9.5) 5.73 10.2 -5.92 0 4 0 25 454.973 7 ↓

    Analogs

    20894182
    20894182
    20894184
    20894184
    39951167
    39951167

    Draw Identity 99% 90% 80% 70%

    Popular Name: diethylspiro[BLAH-BLAH,2'-adamantane]one diethylspiro[BLAH-BLAH,2'-adaman…

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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) 3.85 7.54 -2.7 0 3 0 24 328.5 2 ↓

    Analogs

    20894184
    20894184
    39951167
    39951167
    20894179
    20894179

    Draw Identity 99% 90% 80% 70%

    Popular Name: dipropylspiro[BLAH-BLAH,2'-adamantane]one dipropylspiro[BLAH-BLAH,2'-adama…

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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) 4.97 9.06 -2.54 0 3 0 24 356.554 4 ↓

    Analogs

    39951167
    39951167
    20894182
    20894182
    20894179
    20894179

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl-propyl-spiro[BLAH-BLAH,2'-adamantane]one methyl-propyl-spiro[BLAH-BLAH,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) 4.08 7.73 -2.89 0 3 0 24 328.5 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: butyl-methyl-spiro[BLAH-BLAH,2'-adamantane]one butyl-methyl-spiro[BLAH-BLAH,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) 4.58 8.51 -2.93 0 3 0 24 342.527 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[(2-chlorophenyl)methyl]hexahydropyrimidin-1-yl]-(8-methyl-4H-chromeno[3,4-d]isoxazol-3-yl)methan [3-[(2-chlorophenyl)methyl]hexah…

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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) 4.39 9.62 -9.02 0 6 0 59 423.9 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[(2-fluorophenyl)methyl]hexahydropyrimidin-1-yl]-(8-methyl-4H-chromeno[3,4-d]isoxazol-3-yl)methan [3-[(2-fluorophenyl)methyl]hexah…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.87 9.23 -10.04 0 6 0 59 407.445 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1,2-benzoxazol-3-ylmethyl)-3-[(2,5-dimethylphenyl)methyl]hexahydropyrimidine-1-carboxamide N-(1,2-benzoxazol-3-ylmethyl)-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) 4.35 9.37 -12.75 1 6 0 62 378.476 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2R)-5-[3-[(4-fluorophenyl)methyl]hexahydropyrimidin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[(2R)-5-[3-[(4-fluorophenyl)me…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.73 7.77 -16.83 0 6 0 61 431.533 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2S)-5-[3-[(4-fluorophenyl)methyl]hexahydropyrimidin-1-yl]sulfonyl-2-methyl-indolin-1-yl]ethanone 1-[(2S)-5-[3-[(4-fluorophenyl)me…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.73 7.74 -16.77 0 6 0 61 431.533 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.94 6.33 -16.26 0 7 0 72 395.456 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    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) 1.88 4.57 -16.58 1 7 0 83 381.429 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-fluorophenyl)methyl]-N-(2-isobutyl-1-oxo-4-isoquinolyl)hexahydropyrimidine-1-carboxamide 3-[(2-fluorophenyl)methyl]-N-(2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.25 10.71 -15.2 1 6 0 58 436.531 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[5-[3-[(4-fluorophenyl)methyl]hexahydropyrimidin-1-yl]sulfonyl-2-furyl]-1H-pyridazin-6-one 3-[5-[3-[(4-fluorophenyl)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) 2.20 3.48 -14.31 1 8 0 100 418.45 5 ↓
    Mid Mid (pH 6-8) 2.65 1.63 -50.04 0 8 -1 103 417.442 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzyl benzyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 3000 0.28 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50725 Z50725 Trypanosoma Brucei Rhodesiense 3000 0.28 Functional ≤ 10μM

    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 13.13 -43.89 1 6 1 60 383.468 9 ↓
    Mid Mid (pH 6-8) 3.36 10.9 -9.72 0 6 0 59 382.46 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 5.95 -9.05 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 7.28 -55.14 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 6.02 -9.29 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 7.22 -52.83 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 7.72 -8.7 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 9.03 -47.68 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 7.35 -10.58 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 8.06 -49.96 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 6.49 -9.05 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 7.73 -55.81 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 6.07 -9.32 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 7.34 -52.9 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 7.92 -8.82 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 9.09 -46.5 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methyl-1-piperidyl)-2-(methylBLAHyl)sulfanyl-ethanone 1-(4-methyl-1-piperidyl)-2-(meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.46 6.93 -11.08 3 8 0 75 463.677 3 ↓
    Lo Low (pH 4.5-6) 2.46 7.96 -52.36 4 8 1 80 464.685 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-2-phenyl-hexahydropyrimidine 2-methyl-2-phenyl-hexahydropyrim…

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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) 2.03 3.24 -33.35 3 2 1 29 177.271 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-fluorophenyl)methyl]-N-(4-iodophenyl)hexahydropyrimidine-1-carboxamide 3-[(2-fluorophenyl)methyl]-N-(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) 4.44 8.66 -11.89 1 4 0 36 439.272 3 ↓
    Mid Mid (pH 6-8) 4.44 10.89 -43.38 2 4 1 37 440.28 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)hexahydropyrimidine-1-carboxamide 3-[(2-fluorophenyl)methyl]-N-(2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.36 7.06 -12.69 1 5 0 45 343.402 4 ↓
    Mid Mid (pH 6-8) 3.36 9.27 -40.93 2 5 1 46 344.41 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-benzyl-3-[(2-fluorophenyl)methyl]hexahydropyrimidine-1-carboxamide N-benzyl-3-[(2-fluorophenyl)meth…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.61 8.11 -10.56 1 4 0 36 327.403 4 ↓
    Lo Low (pH 4.5-6) 3.61 10.37 -39.64 2 4 1 37 328.411 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]hexahydropyrimidine-1-carboxamide N-(4-bromophenyl)-3-[(2-fluoroph…

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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 8.18 -12.15 1 4 0 36 392.272 3 ↓
    Mid Mid (pH 6-8) 4.16 10.41 -43.65 2 4 1 37 393.28 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-fluorophenyl)methyl]-N-(m-tolyl)hexahydropyrimidine-1-carboxamide 3-[(2-fluorophenyl)methyl]-N-(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) 3.78 8.33 -12.41 1 4 0 36 327.403 3 ↓
    Mid Mid (pH 6-8) 3.78 10.54 -42.01 2 4 1 37 328.411 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-chlorophenyl)-3-(p-tolylmethyl)hexahydropyrimidine-1-carboxamide N-(4-chlorophenyl)-3-(p-tolylmet…

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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) 4.37 9.02 -10.67 1 4 0 36 343.858 3 ↓
    Mid Mid (pH 6-8) 4.37 11.26 -45.16 2 4 1 37 344.866 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)hexahydropyrimidine-1-carboxamide 3-[(2-fluorophenyl)methyl]-N-(3-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.39 6.95 -12.32 1 5 0 45 343.402 4 ↓
    Mid Mid (pH 6-8) 3.39 9.17 -42.32 2 5 1 46 344.41 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-bromophenyl)methyl]-N-(4-chlorophenyl)hexahydropyrimidine-1-carboxamide 3-[(2-bromophenyl)methyl]-N-(4-c…

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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) 4.68 9.44 -10.21 1 4 0 36 408.727 3 ↓
    Lo Low (pH 4.5-6) 4.68 11.37 -41.39 2 4 1 37 409.735 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-chlorophenyl)-3-[(2-fluorophenyl)methyl]hexahydropyrimidine-1-carboxamide N-(2-chlorophenyl)-3-[(2-fluorop…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.98 8.21 -10.42 1 4 0 36 347.821 3 ↓
    Mid Mid (pH 6-8) 3.98 10.43 -40.7 2 4 1 37 348.829 3 ↓

    Analogs

    55392565
    55392565
    55392567
    55392567
    35904246
    35904246

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.53 12.65 -39 1 3 0 31 494.638 4 ↓

    Parameters Provided:

    ring.id = 12194
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 = 12194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=12194&filter.purchasability=annotated

    Embed Link to Results

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