UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-cyclopropylpiperazin-1-yl)-2-methyl-aniline 5-(4-cyclopropylpiperazin-1-yl)-…

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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 6.78 -34.16 3 3 1 34 232.351 2 ↓
Hi High (pH 8-9.5) 2.16 4.59 -3.6 2 3 0 32 231.343 2 ↓

Analogs

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Popular Name: 2-(4-cyclopropylpiperazin-1-yl)-5-nitro-aniline 2-(4-cyclopropylpiperazin-1-yl)-…

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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) 1.67 7.58 -43.25 3 6 1 80 263.321 3 ↓
Mid Mid (pH 6-8) 1.67 5.39 -4.86 2 6 0 78 262.313 3 ↓

Analogs

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Popular Name: [5-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methanamine [5-chloro-2-(4-cyclopropylpipera…

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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 7.44 -104.81 4 3 2 35 267.804 3 ↓
Hi High (pH 8-9.5) 2.09 5.24 -44.42 3 3 1 34 266.796 3 ↓

Analogs

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Popular Name: 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide 5-chloro-2-(4-cyclopropylpiperaz…

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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) 2.70 8.45 -31.82 3 3 1 34 296.847 3 ↓
Hi High (pH 8-9.5) 2.70 6.07 -7.47 2 3 0 32 295.839 3 ↓

Analogs

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Popular Name: 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzonitrile 5-chloro-2-(4-cyclopropylpiperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.69 -37.57 1 3 1 31 262.764 2 ↓
Hi High (pH 8-9.5) 2.66 7.5 -5.08 0 3 0 30 261.756 2 ↓

Analogs

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Popular Name: 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzamidine 5-chloro-2-(4-cyclopropylpiperaz…

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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) 1.29 7.03 -90.04 5 4 2 59 280.803 3 ↓
Hi High (pH 8-9.5) 1.29 4.65 -31.5 4 4 1 58 279.795 3 ↓
Hi High (pH 8-9.5) 1.29 5.65 -3.05 3 4 0 56 278.787 3 ↓

Analogs

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Popular Name: 5-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxy-benzamidine 5-chloro-2-(4-cyclopropylpiperaz…

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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 5.97 -40.91 4 5 1 66 295.794 3 ↓
Hi High (pH 8-9.5) 1.22 3.77 -5.41 3 5 0 65 294.786 3 ↓
Lo Low (pH 4.5-6) 1.22 5.83 -90.94 5 5 2 68 296.802 3 ↓

Analogs

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Popular Name: 2-chloro-6-(4-cyclopropylpiperazin-1-yl)-N'-hydroxy-benzamidine 2-chloro-6-(4-cyclopropylpiperaz…

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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 5.41 -37.15 4 5 1 66 295.794 3 ↓
Hi High (pH 8-9.5) 1.19 3.23 -6.22 3 5 0 65 294.786 3 ↓
Lo Low (pH 4.5-6) 1.19 5.45 -87.2 5 5 2 68 296.802 3 ↓

Analogs

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Popular Name: 2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzamidine 2-chloro-6-(4-cyclopropylpiperaz…

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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) 1.26 6.56 -35.85 4 4 1 58 279.795 3 ↓
Hi High (pH 8-9.5) 1.26 4.37 -4.56 3 4 0 56 278.787 3 ↓
Mid Mid (pH 6-8) 1.26 6.58 -85.78 5 4 2 59 280.803 3 ↓

Analogs

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Popular Name: 2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide 2-chloro-6-(4-cyclopropylpiperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 8.43 -42.74 3 3 1 34 296.847 3 ↓
Hi High (pH 8-9.5) 2.68 6.24 -10.61 2 3 0 32 295.839 3 ↓

Analogs

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Popular Name: 2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzonitrile 2-chloro-6-(4-cyclopropylpiperaz…

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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) 2.63 9.59 -38.98 1 3 1 31 262.764 2 ↓
Hi High (pH 8-9.5) 2.63 7.4 -7.38 0 3 0 30 261.756 2 ↓

Analogs

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Popular Name: N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-4-methyl-pentanamide N-[4-(4-cyclopropylpiperazin-1-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) 3.40 9.9 -39.53 2 4 1 37 316.469 6 ↓
Hi High (pH 8-9.5) 3.40 7.52 -8.71 1 4 0 36 315.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methanamine [4-chloro-2-(4-cyclopropylpipera…

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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 7.39 -105.53 4 3 2 35 267.804 3 ↓
Hi High (pH 8-9.5) 2.09 5.01 -46.82 3 3 1 34 266.796 3 ↓

Analogs

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Popular Name: 4-chloro-2-(4-cyclopropylpiperazin-1-yl)benzoic 4-chloro-2-(4-cyclopropylpiperaz…

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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) 2.99 9.82 -38 1 4 0 48 280.755 3 ↓
Hi High (pH 8-9.5) 2.99 7.42 -41.59 0 4 -1 47 279.747 3 ↓

Analogs

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Popular Name: 4-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide 4-chloro-2-(4-cyclopropylpiperaz…

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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) 2.70 8.45 -30.74 3 3 1 34 296.847 3 ↓
Hi High (pH 8-9.5) 2.70 6.09 -8.79 2 3 0 32 295.839 3 ↓

Analogs

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Popular Name: 4-chloro-2-(4-cyclopropylpiperazin-1-yl)benzamidine 4-chloro-2-(4-cyclopropylpiperaz…

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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) 1.29 7.03 -90.1 5 4 2 59 280.803 3 ↓
Hi High (pH 8-9.5) 1.29 5.63 -3.75 3 4 0 56 278.787 3 ↓
Hi High (pH 8-9.5) 1.29 4.66 -33.58 4 4 1 58 279.795 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxy-benzamidine 4-chloro-2-(4-cyclopropylpiperaz…

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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 5.96 -38.45 4 5 1 66 295.794 3 ↓
Hi High (pH 8-9.5) 1.22 3.6 -4.89 3 5 0 65 294.786 3 ↓
Lo Low (pH 4.5-6) 1.22 5.89 -91.03 5 5 2 68 296.802 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(4-cyclopropylpiperazin-1-yl)benzonitrile 4-chloro-2-(4-cyclopropylpiperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.7 -35.1 1 3 1 31 262.764 2 ↓
Hi High (pH 8-9.5) 2.66 7.51 -4.82 0 3 0 30 261.756 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methanamine [3-chloro-4-(4-cyclopropylpipera…

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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 7.34 -86.62 4 3 2 35 267.804 3 ↓
Mid Mid (pH 6-8) 2.09 5.14 -47.57 3 3 1 34 266.796 3 ↓

Analogs

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Popular Name: 3-chloro-4-(4-cyclopropylpiperazin-1-yl)benzonitrile 3-chloro-4-(4-cyclopropylpiperaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.71 -39.5 1 3 1 31 262.764 2 ↓
Hi High (pH 8-9.5) 2.66 7.52 -4.36 0 3 0 30 261.756 2 ↓

Analogs

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Popular Name: 3-chloro-4-(4-cyclopropylpiperazin-1-yl)benzamidine 3-chloro-4-(4-cyclopropylpiperaz…

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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) 1.29 7.14 -75.61 5 4 2 59 280.803 3 ↓
Hi High (pH 8-9.5) 1.29 4.77 -34.68 4 4 1 58 279.795 3 ↓

Analogs

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Popular Name: 3-chloro-4-(4-cyclopropylpiperazin-1-yl)-N'-hydroxy-benzamidine 3-chloro-4-(4-cyclopropylpiperaz…

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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 6 -39.49 4 5 1 66 295.794 3 ↓
Hi High (pH 8-9.5) 1.22 3.8 -6.95 3 5 0 65 294.786 3 ↓
Lo Low (pH 4.5-6) 1.22 5.95 -78.64 5 5 2 68 296.802 3 ↓

Analogs

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Popular Name: 3-chloro-4-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide 3-chloro-4-(4-cyclopropylpiperaz…

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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) 2.70 8.47 -42.46 3 3 1 34 296.847 3 ↓
Hi High (pH 8-9.5) 2.70 6.09 -9.49 2 3 0 32 295.839 3 ↓

Analogs

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Popular Name: 3-chloro-4-(4-cyclopropylpiperazin-1-yl)benzoic 3-chloro-4-(4-cyclopropylpiperaz…

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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) 2.81 9.82 -66.7 1 4 0 48 280.755 3 ↓
Hi High (pH 8-9.5) 2.81 7.44 -44.48 0 4 -1 47 279.747 3 ↓

Analogs

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Popular Name: 4-amino-2-(4-cyclopropylpiperazin-1-yl)benzoic 4-amino-2-(4-cyclopropylpiperazi…

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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) 1.39 7.56 -58.46 3 5 0 74 261.325 3 ↓
Hi High (pH 8-9.5) 1.39 5.37 -55.47 2 5 -1 73 260.317 3 ↓
Lo Low (pH 4.5-6) 1.39 5.58 -32.83 4 5 1 71 262.333 3 ↓

Analogs

41677499
41677499

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Popular Name: 1-(4-chloro-2-nitro-phenyl)-4-cyclopropyl-piperazine 1-(4-chloro-2-nitro-phenyl)-4-cy…

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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 10.32 -40.93 1 5 1 53 282.751 3 ↓
Mid Mid (pH 6-8) 2.86 8.12 -5.91 0 5 0 52 281.743 3 ↓

Analogs

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Popular Name: 1-cyclopropyl-4-(3-iodo-4-nitro-phenyl)piperazine 1-cyclopropyl-4-(3-iodo-4-nitro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 9.7 -49.01 1 5 1 53 374.202 3 ↓
Mid Mid (pH 6-8) 3.27 7.51 -7.26 0 5 0 52 373.194 3 ↓

Analogs

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Popular Name: 1-cyclopropyl-4-(3-methyl-4-nitro-phenyl)piperazine 1-cyclopropyl-4-(3-methyl-4-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) 2.63 9.44 -47.22 1 5 1 53 262.333 3 ↓
Mid Mid (pH 6-8) 2.63 7.25 -7.05 0 5 0 52 261.325 3 ↓

Analogs

41677520
41677520

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Popular Name: 4-(4-cyclopropylpiperazin-1-yl)-3-nitro-benzonitrile 4-(4-cyclopropylpiperazin-1-yl)-…

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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 10.2 -46.55 1 6 1 77 273.316 3 ↓
Mid Mid (pH 6-8) 1.94 7.84 -9.2 0 6 0 76 272.308 3 ↓

Analogs

34575207
34575207
34575208
34575208

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Popular Name: 2-(4-cyclopropylpiperazin-1-yl)-6-fluoro-benzonitrile 2-(4-cyclopropylpiperazin-1-yl)-…

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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) 2.12 9.21 -39.81 1 3 1 31 246.309 2 ↓
Mid Mid (pH 6-8) 2.12 7.02 -8.2 0 3 0 30 245.301 2 ↓

Analogs

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Popular Name: 1-(2-chloro-4-nitro-phenyl)-4-cyclopropyl-piperazine 1-(2-chloro-4-nitro-phenyl)-4-cy…

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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 10.03 -42.19 1 5 1 53 282.751 3 ↓
Mid Mid (pH 6-8) 2.86 7.83 -4.31 0 5 0 52 281.743 3 ↓

Analogs

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Popular Name: 2-(4-cyclopropylpiperazin-1-yl)-5-nitro-benzonitrile 2-(4-cyclopropylpiperazin-1-yl)-…

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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 9.88 -41.27 1 6 1 77 273.316 3 ↓
Mid Mid (pH 6-8) 1.94 7.51 -8 0 6 0 76 272.308 3 ↓

Parameters Provided:

ring.id = 6416
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 = 6416 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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