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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-(2,4-dimethoxyphenyl)-2-quinolyl]piperazin-1-yl]cyclobut-3-ene-1,2-dion 3-(cyclopropylamino)-4-[4-[8-(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) 0.87 7.1 -36.25 2 8 1 90 485.564 5 ↓
Mid Mid (pH 6-8) 0.87 7.88 -20.55 1 8 0 93 484.556 5 ↓
Lo Low (pH 4.5-6) 0.87 7.37 -79.54 3 8 2 92 486.572 5 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-(3-thienyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]cy 3-(cyclopropylamino)-4-[4-[8-(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) 0.57 6.76 -39.13 2 7 1 85 500.526 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]cyclobu 3-(cyclopropylamino)-4-[4-[8-phe…

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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) 0.98 7.93 -39.3 2 7 1 85 494.497 4 ↓
Mid Mid (pH 6-8) 0.98 8.7 -18.11 1 7 0 88 493.489 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-[5-oxo-2-(trifluoromethyl)-1,6-naphthyridin-6-yl]ethyl]piperazin-1-yl]c 3-(cyclopropylamino)-4-[4-[2-[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) -1.75 2.69 -41.29 2 8 1 94 462.452 5 ↓
Mid Mid (pH 6-8) -1.75 4.92 -120.83 3 8 2 95 463.46 5 ↓
Mid Mid (pH 6-8) -1.75 5.68 -75.93 2 8 1 98 462.452 5 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazin-1-yl] 3-(cyclopropylamino)-4-[4-[2-[[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) -1.18 1.98 -38.78 3 8 1 97 461.468 6 ↓
Mid Mid (pH 6-8) -1.18 2.75 -21.67 2 8 0 100 460.46 6 ↓
Lo Low (pH 4.5-6) -1.18 4.19 -119.35 4 8 2 98 462.476 6 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[5-(2-methoxyphenyl)benzofuran-2-yl]methyl]piperazin-1-yl]cyclobut-3-ene- 3-(cyclopropylamino)-4-[4-[[5-(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) 0.78 5.78 -33.75 2 7 1 81 458.538 5 ↓
Mid Mid (pH 6-8) 0.78 8.04 -106.97 3 7 2 83 459.546 5 ↓
Mid Mid (pH 6-8) 0.78 8.81 -67.73 2 7 1 85 458.538 5 ↓

Analogs

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Popular Name: 2-[2-[4-[(6aS,10aS)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aS,10aS)-6a,10a-dihyd…

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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) -2.09 6.47 -30.16 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 6.94 -9.68 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.82 -106.77 3 5 2 49 387.549 5 ↓

Analogs

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Popular Name: 2-[2-[4-[(6aR,10aS)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aR,10aS)-6a,10a-dihyd…

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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) -2.09 6.37 -29.58 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 7.25 -8.7 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.67 -106.28 3 5 2 49 387.549 5 ↓

Analogs

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Popular Name: 2-[2-[4-[(6aS,10aR)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aS,10aR)-6a,10a-dihyd…

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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) -2.09 6.38 -29.58 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 7.26 -8.7 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.68 -106.51 3 5 2 49 387.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-[(6aR,10aR)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aR,10aR)-6a,10a-dihyd…

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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) -2.09 6.31 -30.36 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 6.79 -10.25 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.71 -105.78 3 5 2 49 387.549 5 ↓

Analogs

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Popular Name: (6Z)-3-(4-benzylpiperazin-1-yl)-4-hydroxy-6-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-cycl (6Z)-3-(4-benzylpiperazin-1-yl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 125.4 0.25 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 125.4 0.25 Binding ≤ 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) -2.08 7.65 -44.95 1 10 1 109 530.605 8 ↓
Lo Low (pH 4.5-6) -2.08 9.58 -127.9 2 10 2 111 531.613 8 ↓
Lo Low (pH 4.5-6) -2.08 9.87 -126.74 2 10 2 111 531.613 8 ↓

Analogs

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Popular Name: (1E)-4-(2-hydroxy-1,1-dimethyl-ethyl)-N-phenyl-piperazine-1-carboximidothioic (1E)-4-(2-hydroxy-1,1-dimethyl-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) -1.88 6.11 -46.83 3 4 1 40 294.444 4 ↓
Mid Mid (pH 6-8) -1.88 4.06 -10.54 2 4 0 38 293.436 4 ↓

Analogs

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Popular Name: (1E)-4-(2-hydroxyethyl)-N-phenyl-piperazine-1-carboximidothioic (1E)-4-(2-hydroxyethyl)-N-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) -2.69 5.36 -45.91 3 4 1 40 266.39 4 ↓
Mid Mid (pH 6-8) -2.69 3.07 -10.79 2 4 0 38 265.382 4 ↓

Analogs

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Popular Name: (1E)-4-(2-hydroxyethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidothioic (1E)-4-(2-hydroxyethyl)-N-[3-(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) -1.82 6.38 -48.9 3 4 1 40 334.387 5 ↓
Hi High (pH 8-9.5) 2.40 5.97 -46.85 2 4 0 40 333.379 5 ↓
Mid Mid (pH 6-8) -1.82 4.09 -13.22 2 4 0 38 333.379 5 ↓

Analogs

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Popular Name: (1E)-N-(2-chlorophenyl)-4-methyl-piperazine-1-carboximidothioic (1E)-N-(2-chlorophenyl)-4-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) -1.43 8.4 -46.39 2 3 1 19 270.809 2 ↓
Mid Mid (pH 6-8) 2.79 8.26 -52.56 1 3 0 20 269.801 2 ↓

Analogs

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Popular Name: (1E)-N-(3-chlorophenyl)-4-methyl-piperazine-1-carboximidothioic (1E)-N-(3-chlorophenyl)-4-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) -1.40 8.47 -50.2 2 3 1 19 270.809 2 ↓
Hi High (pH 8-9.5) 2.82 8.1 -50.69 1 3 0 20 269.801 2 ↓

Analogs

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Popular Name: (1E)-4-ethyl-N-(3-nitrophenyl)piperazine-1-carboximidothioic (1E)-4-ethyl-N-(3-nitrophenyl)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) -1.75 9.31 -56.12 2 6 1 65 295.388 4 ↓
Mid Mid (pH 6-8) 2.47 8.95 -51.49 1 6 0 66 294.38 4 ↓

Analogs

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Popular Name: (1E)-4-ethyl-N-(4-nitrophenyl)piperazine-1-carboximidothioic (1E)-4-ethyl-N-(4-nitrophenyl)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) -1.72 9.31 -55.12 2 6 1 65 295.388 4 ↓
Mid Mid (pH 6-8) 2.50 8.96 -44.88 1 6 0 66 294.38 4 ↓

Analogs

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Popular Name: (1E)-N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carboximidothioic (1E)-N-[4-(difluoromethylsulfany…

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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) -1.70 6.65 -48.08 3 4 1 40 348.464 6 ↓
Hi High (pH 8-9.5) 2.52 6.24 -46.47 2 4 0 40 347.456 6 ↓
Mid Mid (pH 6-8) -1.70 4.36 -11.78 2 4 0 38 347.456 6 ↓

Analogs

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Popular Name: (1E)-N-(4-nitrophenyl)-4-propyl-piperazine-1-carboximidothioic (1E)-N-(4-nitrophenyl)-4-propyl-…

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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) -1.22 10.05 -56.13 2 6 1 65 309.415 5 ↓
Mid Mid (pH 6-8) 3.00 9.7 -44.95 1 6 0 66 308.407 5 ↓

Analogs

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Popular Name: (1E)-4-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidothioic (1E)-4-methyl-N-[3-(trifluoromet…

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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) -1.19 8.96 -51.71 2 3 1 19 304.361 3 ↓
Mid Mid (pH 6-8) 3.03 8.59 -51.11 1 3 0 20 303.353 3 ↓

Analogs

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Popular Name: (1E)-N-(2-chlorophenyl)-4-ethyl-piperazine-1-carboximidothioic (1E)-N-(2-chlorophenyl)-4-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) -1.05 9.06 -44.92 2 3 1 19 284.836 3 ↓
Mid Mid (pH 6-8) 3.17 8.92 -50.14 1 3 0 20 283.828 3 ↓

Analogs

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Popular Name: (1E)-N-(4-chlorophenyl)-4-ethyl-piperazine-1-carboximidothioic (1E)-N-(4-chlorophenyl)-4-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) -1.00 9.13 -48.35 2 3 1 19 284.836 3 ↓
Hi High (pH 8-9.5) -1.00 6.9 -8.92 1 3 0 18 283.828 3 ↓
Hi High (pH 8-9.5) 3.22 8.75 -46 1 3 0 20 283.828 3 ↓

Analogs

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Popular Name: (1E)-4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidothioic (1E)-4-ethyl-N-[3-(trifluorometh…

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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 9.62 -50.48 2 3 1 19 318.388 4 ↓
Mid Mid (pH 6-8) 3.41 9.25 -48.62 1 3 0 20 317.38 4 ↓

Analogs

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Popular Name: (1E)-4-methyl-N-(4-nitrophenyl)piperazine-1-carboximidothioic (1E)-4-methyl-N-(4-nitrophenyl)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) -2.10 8.65 -56.35 2 6 1 65 281.361 3 ↓
Mid Mid (pH 6-8) 2.12 8.3 -47.16 1 6 0 66 280.353 3 ↓

Analogs

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Popular Name: (1E)-N-(3,4-dichlorophenyl)-4-methyl-piperazine-1-carboximidothioic (1E)-N-(3,4-dichlorophenyl)-4-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) -0.78 8.93 -51.84 2 3 1 19 305.254 2 ↓
Mid Mid (pH 6-8) 3.45 8.54 -47.85 1 3 0 20 304.246 2 ↓

Analogs

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Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 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) 0.03 14.47 -161.98 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 9.75 -28.71 0 5 1 16 488.744 3 ↓

Analogs

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Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 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) 0.03 15.09 -161.59 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 10.37 -27.56 0 5 1 16 488.744 3 ↓

Analogs

60219590
60219590
60219593
60219593
60219596
60219596

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Popular Name: (8S,10R,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8S,10R,13R,14R,16S,17S)-17-acet…

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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) 0.66 15.73 -83.88 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.25 -15.31 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.71 -32.71 2 6 1 67 529.749 5 ↓

Analogs

60219593
60219593
60219596
60219596
60219586
60219586

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Popular Name: (8S,10S,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8S,10S,13R,14R,16S,17S)-17-acet…

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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) 0.66 15.47 -87.4 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.02 -13.59 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.5 -32.75 2 6 1 67 529.749 5 ↓

Analogs

60219596
60219596
60219586
60219586
60219590
60219590

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Popular Name: (8R,10R,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8R,10R,13R,14R,16S,17S)-17-acet…

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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) 0.66 15.83 -89.47 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.38 -16.09 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.84 -34.69 2 6 1 67 529.749 5 ↓

Analogs

60219586
60219586
60219590
60219590
60219593
60219593

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Popular Name: (8R,10S,13R,14R,16S,17S)-17-acetyl-2-[4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-10,13,16-trimethyl (8R,10S,13R,14R,16S,17S)-17-acet…

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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) 0.66 15.89 -90.72 2 6 2 67 530.757 4 ↓
Hi High (pH 8-9.5) 5.09 15.14 -10.25 1 6 0 66 528.741 5 ↓
Mid Mid (pH 6-8) 5.09 15.61 -34.5 2 6 1 67 529.749 5 ↓

Analogs

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Popular Name: (1Z)-N-(3-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboximidothioic (1Z)-N-(3-fluorophenyl)-4-(4-nit…

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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) -0.26 10.94 -16.26 1 6 0 64 360.414 4 ↓
Hi High (pH 8-9.5) 3.96 10.82 -41.3 0 6 -1 65 359.406 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-methylpropyl]-N-phenyl-piperazine-1-carboxamidine 4-[(1R)-1-methylpropyl]-N-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) -1.76 8.26 -26.51 3 4 1 44 261.393 4 ↓
Mid Mid (pH 6-8) -1.76 10.03 -94.09 4 4 2 45 262.401 4 ↓
Lo Low (pH 4.5-6) 2.46 9.63 -38.56 3 4 1 46 261.393 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-methylpropyl]-N-phenyl-piperazine-1-carboxamidine 4-[(1S)-1-methylpropyl]-N-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) -1.76 8.16 -26.38 3 4 1 44 261.393 4 ↓
Mid Mid (pH 6-8) -1.76 10.06 -93.82 4 4 2 45 262.401 4 ↓
Lo Low (pH 4.5-6) 2.46 9.62 -38.17 3 4 1 46 261.393 4 ↓

Analogs

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Popular Name: 4-isobutyl-N-phenyl-piperazine-1-carboxamidine 4-isobutyl-N-phenyl-piperazine-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) -1.85 8.54 -26.73 3 4 1 44 261.393 4 ↓
Mid Mid (pH 6-8) -1.85 10.37 -96.78 4 4 2 45 262.401 4 ↓
Lo Low (pH 4.5-6) 2.38 9.97 -40.35 3 4 1 46 261.393 4 ↓

Analogs

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Popular Name: 4H-Thieno(3,4-b)(1,5)benzodiazepine, 7-fluoro-10-(1-piperazinyl)-; 7-Fluoro-10-(1-piperazinyl)-4H-thieno(3,4-b)(1,5)benzodiazepine; BRN 1027512; LS-152308 4H-Thieno(3,4-b)(1,5)benzodiazep…

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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) -1.45 6.65 -102.51 4 4 2 51 304.394 0 ↓

Analogs

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Popular Name: 4H-Thieno(3,4-b)(1,5)benzodiazepine, 7-chloro-10-(1-piperazinyl)-; 7-Chloro-10-(1-piperazinyl)-4H-thieno(3,4-b)(1,5)benzodiazepine; BRN 1027513; LS-152267 4H-Thieno(3,4-b)(1,5)benzodiazep…

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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) -0.93 7.1 -101.89 4 4 2 51 320.849 0 ↓

Analogs

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Popular Name: (1Z)-4-[2-(2-hydroxyethoxy)ethyl]-N-phenyl-piperazine-1-carboximidothioic (1Z)-4-[2-(2-hydroxyethoxy)ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.80 5.61 -47.94 3 5 1 49 310.443 7 ↓
Mid Mid (pH 6-8) -2.80 3.33 -12.34 2 5 0 48 309.435 7 ↓

Analogs

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Popular Name: (1Z)-4-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)piperazine-1-carboximidothioic (1Z)-4-(1,3-benzodioxol-5-ylmeth…

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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) 0.06 11.5 -59.59 2 5 1 38 384.525 4 ↓
Hi High (pH 8-9.5) 0.06 9.29 -14.42 1 5 0 37 383.517 4 ↓

Analogs

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Popular Name: 3-[(1-benzyl-4-piperidyl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[(1-benzyl-4-piperidyl)amino]-…

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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) -1.51 3.62 -84.16 3 6 2 63 370.497 3 ↓
Hi High (pH 8-9.5) 2.08 5.34 -39.29 2 6 1 61 369.489 4 ↓
Hi High (pH 8-9.5) -1.51 4.39 -48.73 2 6 1 66 369.489 3 ↓

Analogs

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Popular Name: 3-[[1-(dimethylamino)cyclohexyl]methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[[1-(dimethylamino)cyclohexyl]…

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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) -1.32 1.63 -81.26 3 6 2 63 336.48 3 ↓
Hi High (pH 8-9.5) 2.27 3.24 -34.62 2 6 1 61 335.472 4 ↓
Mid Mid (pH 6-8) -1.32 2.4 -44.21 2 6 1 66 335.472 3 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-2-[[2-(4-methylpiperazin-1-yl)-3,4-dioxo-cyclobuten-1-yl]amino]acetamide N-(2-methoxyethyl)-2-[[2-(4-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) -3.73 -4.88 -34.28 3 8 1 97 311.362 5 ↓
Hi High (pH 8-9.5) -0.15 -3.14 -12.31 2 8 0 94 310.354 6 ↓
Mid Mid (pH 6-8) -3.73 -4.11 -18.1 2 8 0 100 310.354 5 ↓

Analogs

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Popular Name: 3-(benzylamino)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-(benzylamino)-4-(4-methylpiper…

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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) -1.93 0.52 -29.71 2 5 1 59 286.355 2 ↓
Hi High (pH 8-9.5) 1.66 2.25 -6.91 1 5 0 56 285.347 3 ↓
Hi High (pH 8-9.5) -1.93 1.29 -13.06 1 5 0 62 285.347 2 ↓

Analogs

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Popular Name: 3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2- 3-[[(3R)-2,3-dihydro-1,4-benzodi…

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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 -0.2 -33.9 2 7 1 78 344.391 2 ↓
Hi High (pH 8-9.5) 1.41 1.52 -9.29 1 7 0 75 343.383 3 ↓
Hi High (pH 8-9.5) -2.18 0.57 -15.46 1 7 0 80 343.383 2 ↓

Analogs

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Popular Name: 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2- 3-[[(3S)-2,3-dihydro-1,4-benzodi…

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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 -0.18 -32.49 2 7 1 78 344.391 2 ↓
Hi High (pH 8-9.5) 1.41 1.56 -10.63 1 7 0 75 343.383 3 ↓
Hi High (pH 8-9.5) -2.18 0.59 -16.72 1 7 0 80 343.383 2 ↓

Analogs

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Popular Name: 3-[[1-(dimethylamino)cyclopentyl]methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[[1-(dimethylamino)cyclopentyl…

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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) -1.83 1.01 -80.9 3 6 2 63 322.453 3 ↓
Hi High (pH 8-9.5) 1.76 2.73 -34.34 2 6 1 61 321.445 4 ↓
Mid Mid (pH 6-8) -1.83 1.79 -44.16 2 6 1 66 321.445 3 ↓

Analogs

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Popular Name: 3-[[(1R)-1-benzyl-2-hydroxy-ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-benzyl-2-hydroxy-ethy…

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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) -2.17 -1.02 -29.15 3 6 1 79 330.408 4 ↓
Hi High (pH 8-9.5) -2.17 -0.25 -14.85 2 6 0 82 329.4 4 ↓
Lo Low (pH 4.5-6) -2.17 1.34 -95.97 4 6 2 80 331.416 4 ↓

Analogs

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Popular Name: 3-[(3,4-dimethoxyphenyl)methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[(3,4-dimethoxyphenyl)methylam…

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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) -2.28 -0.29 -35.32 2 7 1 78 346.407 4 ↓
Hi High (pH 8-9.5) 1.31 1.45 -9.76 1 7 0 75 345.399 5 ↓
Hi High (pH 8-9.5) -2.28 0.48 -16.2 1 7 0 80 345.399 4 ↓

Analogs

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Popular Name: 3-[[(2R)-2-(dimethylamino)-2-phenyl-ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[[(2R)-2-(dimethylamino)-2-phe…

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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) -1.71 2.62 -88.3 3 6 2 63 344.459 4 ↓
Hi High (pH 8-9.5) 1.87 4.36 -33.22 2 6 1 61 343.451 5 ↓
Hi High (pH 8-9.5) -1.71 0.52 -12.88 1 6 0 65 342.443 4 ↓

Parameters Provided:

ring.id = 19871
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 = 19871 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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