UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]cyclopropanamine N-[3-[4-(2,2,2-trifluoroethyl)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) 1.58 3.41 -37.64 2 3 1 23 266.331 7 ↓
Mid Mid (pH 6-8) 1.58 5.68 -105.61 3 3 2 24 267.339 7 ↓

Analogs

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Popular Name: (2S)-4-(4-tert-butylpiperazin-1-yl)-2-(cyclopropylamino)butanamide (2S)-4-(4-tert-butylpiperazin-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) 1.12 2.56 -88 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 1.12 1.75 -42.67 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 1.12 -0.49 -6.15 3 5 0 62 282.432 7 ↓

Analogs

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Popular Name: (2R)-4-(4-tert-butylpiperazin-1-yl)-2-(cyclopropylamino)butanamide (2R)-4-(4-tert-butylpiperazin-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) 1.12 2.57 -87.46 5 5 2 67 284.448 7 ↓
Hi High (pH 8-9.5) 1.12 1.71 -48.46 4 5 1 63 283.44 7 ↓
Hi High (pH 8-9.5) 1.12 -0.56 -8.61 3 5 0 62 282.432 7 ↓

Analogs

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Popular Name: (2S)-4-(4-tert-butylpiperazin-1-yl)-2-(cyclopropylamino)butanoic (2S)-4-(4-tert-butylpiperazin-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) -0.38 6.47 -67.6 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.38 4.26 -32.21 2 5 0 63 283.416 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(4-tert-butylpiperazin-1-yl)-2-(cyclopropylamino)butanoic (2R)-4-(4-tert-butylpiperazin-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) -0.38 6.39 -64.33 3 5 1 64 284.424 7 ↓
Hi High (pH 8-9.5) -0.38 4.33 -32.84 2 5 0 63 283.416 7 ↓

Analogs

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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) 1.69 6.41 -87.41 3 5 2 51 299.459 8 ↓
Hi High (pH 8-9.5) 1.69 5.71 -38.8 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.69 2.84 -4.96 1 5 0 45 297.443 8 ↓

Analogs

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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) 1.69 6.41 -85.75 3 5 2 51 299.459 8 ↓
Hi High (pH 8-9.5) 1.69 5.67 -44.58 2 5 1 46 298.451 8 ↓
Hi High (pH 8-9.5) 1.69 2.95 -3.87 1 5 0 45 297.443 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]butanamide (2S)-2-(cyclopropylamino)-4-[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) 1.14 2.95 -88.33 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 1.14 2.36 -42.3 4 5 1 63 283.44 8 ↓
Hi High (pH 8-9.5) 1.14 0.11 -6.1 3 5 0 62 282.432 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]butanamide (2S)-2-(cyclopropylamino)-4-[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) 1.14 2.93 -88.79 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 1.14 0.11 -5.99 3 5 0 62 282.432 8 ↓
Hi High (pH 8-9.5) 1.14 2.37 -42.64 4 5 1 63 283.44 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]butanamide (2R)-2-(cyclopropylamino)-4-[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) 1.14 2.93 -88.8 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 1.14 2.28 -48.41 4 5 1 63 283.44 8 ↓
Hi High (pH 8-9.5) 1.14 0.01 -8.06 3 5 0 62 282.432 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]butanamide (2R)-2-(cyclopropylamino)-4-[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) 1.14 2.94 -88.35 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 1.14 2.32 -48.49 4 5 1 63 283.44 8 ↓
Hi High (pH 8-9.5) 1.14 0.05 -8.47 3 5 0 62 282.432 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]butanoic (2S)-2-(cyclopropylamino)-4-[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) -0.36 6.86 -67.2 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.36 4.88 -33.5 2 5 0 63 283.416 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]butanoic (2S)-2-(cyclopropylamino)-4-[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) -0.36 6.84 -68.35 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.36 4.86 -32.07 2 5 0 63 283.416 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]butanoic (2R)-2-(cyclopropylamino)-4-[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) -0.36 6.75 -67.83 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.36 4.91 -32.44 2 5 0 63 283.416 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]butanoic (2R)-2-(cyclopropylamino)-4-[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) -0.36 6.76 -65.05 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.36 4.94 -32.7 2 5 0 63 283.416 8 ↓

Analogs

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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) 1.71 6.85 -86.36 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.71 3.4 -5.01 1 5 0 45 297.443 9 ↓
Hi High (pH 8-9.5) 1.71 6.32 -38.44 2 5 1 46 298.451 9 ↓

Analogs

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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) 1.71 6.78 -88.23 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.71 3.45 -4.85 1 5 0 45 297.443 9 ↓
Hi High (pH 8-9.5) 1.71 6.33 -38.9 2 5 1 46 298.451 9 ↓

Analogs

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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) 1.71 6.77 -88.2 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.71 3.54 -3.66 1 5 0 45 297.443 9 ↓
Hi High (pH 8-9.5) 1.71 6.24 -44.62 2 5 1 46 298.451 9 ↓

Analogs

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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) 1.71 6.78 -86.57 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.71 3.56 -3.68 1 5 0 45 297.443 9 ↓
Hi High (pH 8-9.5) 1.71 6.29 -44.7 2 5 1 46 298.451 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-isobutylpiperazin-1-yl)butanamide (2S)-2-(cyclopropylamino)-4-(4-i…

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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) 1.06 3.27 -90.35 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 1.06 0.37 -6.13 3 5 0 62 282.432 8 ↓
Hi High (pH 8-9.5) 1.06 2.63 -42.78 4 5 1 63 283.44 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(4-isobutylpiperazin-1-yl)butanamide (2R)-2-(cyclopropylamino)-4-(4-i…

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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) 1.06 3.28 -89.99 5 5 2 67 284.448 8 ↓
Hi High (pH 8-9.5) 1.06 0.3 -8.64 3 5 0 62 282.432 8 ↓
Hi High (pH 8-9.5) 1.06 2.58 -48.64 4 5 1 63 283.44 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopropylamino)-4-(4-isobutylpiperazin-1-yl)butanoic (2S)-2-(cyclopropylamino)-4-(4-i…

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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) -0.45 7.17 -69.91 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.45 5.12 -32.36 2 5 0 63 283.416 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-(4-isobutylpiperazin-1-yl)butanoic (2R)-2-(cyclopropylamino)-4-(4-i…

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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) -0.45 7.09 -66.72 3 5 1 64 284.424 8 ↓
Hi High (pH 8-9.5) -0.45 5.2 -32.92 2 5 0 63 283.416 8 ↓

Analogs

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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) 1.63 7.11 -89.88 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.63 5.96 -43.82 2 5 1 46 298.451 9 ↓
Hi High (pH 8-9.5) 1.63 4.32 -3.68 1 5 0 45 297.443 9 ↓

Analogs

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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) 1.63 7.12 -88.27 3 5 2 51 299.459 9 ↓
Hi High (pH 8-9.5) 1.63 6.07 -38.6 2 5 1 46 298.451 9 ↓
Hi High (pH 8-9.5) 1.63 4.25 -5.95 1 5 0 45 297.443 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]butanamide (2S)-2-(cyclopropylamino)-4-[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) -0.04 0.84 -81.34 5 6 2 71 299.463 9 ↓
Hi High (pH 8-9.5) -0.04 -0.08 -39.46 4 6 1 66 298.455 9 ↓
Hi High (pH 8-9.5) -0.04 -2.57 -6.67 3 6 0 65 297.447 9 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]butanamide (2R)-2-(cyclopropylamino)-4-[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) -0.04 0.85 -81.58 5 6 2 71 299.463 9 ↓
Hi High (pH 8-9.5) -0.04 -2.64 -9.28 3 6 0 65 297.447 9 ↓
Hi High (pH 8-9.5) -0.04 -0.15 -42.59 4 6 1 66 298.455 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]butanoic (2S)-2-(cyclopropylamino)-4-[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) -1.54 6.93 -132.9 4 6 2 69 300.447 9 ↓
Hi High (pH 8-9.5) -1.54 3.82 -66.89 2 6 0 63 298.431 9 ↓
Hi High (pH 8-9.5) -1.54 3.6 -48.66 2 6 0 63 298.431 9 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-(2-dimethylaminoethyl)piperazin-1-yl]butanoic (2R)-2-(cyclopropylamino)-4-[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) -1.54 7.01 -133.5 4 6 2 69 300.447 9 ↓
Hi High (pH 8-9.5) -1.54 3.68 -72.83 2 6 0 63 298.431 9 ↓
Hi High (pH 8-9.5) -1.54 3.49 -57.77 2 6 0 63 298.431 9 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide (2S)-2-(cyclopropylamino)-4-[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) 0.86 0.11 -39.57 4 5 1 66 309.356 8 ↓
Mid Mid (pH 6-8) 0.86 -0.92 -10.66 3 5 0 62 308.348 8 ↓
Mid Mid (pH 6-8) 0.86 1.36 -53.91 4 5 1 63 309.356 8 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanamide (2R)-2-(cyclopropylamino)-4-[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) 0.86 0.12 -40.22 4 5 1 66 309.356 8 ↓
Mid Mid (pH 6-8) 0.86 -0.8 -7.84 3 5 0 62 308.348 8 ↓
Mid Mid (pH 6-8) 0.86 1.46 -46.7 4 5 1 63 309.356 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic (2S)-2-(cyclopropylamino)-4-[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) -0.64 6.29 -84.72 3 5 1 64 310.34 8 ↓
Hi High (pH 8-9.5) -0.64 2.97 -48.89 1 5 -1 59 308.324 8 ↓
Mid Mid (pH 6-8) -0.64 5.25 -61.13 2 5 0 60 309.332 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic (2R)-2-(cyclopropylamino)-4-[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) -0.64 6.23 -86.2 3 5 1 64 310.34 8 ↓
Hi High (pH 8-9.5) -0.64 3.03 -45.49 1 5 -1 59 308.324 8 ↓
Mid Mid (pH 6-8) -0.64 5.28 -53.99 2 5 0 60 309.332 8 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-methylsulfonylpiperazin-1-yl)butanamide (2S)-2-(cyclopropylamino)-4-(4-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) -0.69 -2.16 -46.05 4 7 1 100 305.424 7 ↓
Hi High (pH 8-9.5) -0.69 -3.08 -15.6 3 7 0 96 304.416 7 ↓
Lo Low (pH 4.5-6) -0.69 0.04 -126.8 5 7 2 102 306.432 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(4-methylsulfonylpiperazin-1-yl)butanamide (2R)-2-(cyclopropylamino)-4-(4-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) -0.69 -2.15 -47.02 4 7 1 100 305.424 7 ↓
Hi High (pH 8-9.5) -0.69 -3.13 -16.72 3 7 0 96 304.416 7 ↓
Lo Low (pH 4.5-6) -0.69 0.05 -127.65 5 7 2 102 306.432 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-4-(4-methylsulfonylpiperazin-1-yl)butanoic (2S)-2-(cyclopropylamino)-4-(4-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) -2.19 1.75 -39.13 2 7 0 97 305.4 7 ↓
Mid Mid (pH 6-8) -2.19 3.94 -88.68 3 7 1 99 306.408 7 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-4-(4-methylsulfonylpiperazin-1-yl)butanoic (2R)-2-(cyclopropylamino)-4-(4-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) -2.19 1.67 -40.98 2 7 0 97 305.4 7 ↓
Mid Mid (pH 6-8) -2.19 3.86 -90.57 3 7 1 99 306.408 7 ↓

Analogs

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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) -0.12 1.69 -46.31 2 7 1 84 320.435 8 ↓
Mid Mid (pH 6-8) -0.12 0.36 -11.89 1 7 0 79 319.427 8 ↓
Lo Low (pH 4.5-6) -0.12 2.58 -50.07 2 7 1 80 320.435 8 ↓

Analogs

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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) -0.12 1.69 -45.01 2 7 1 84 320.435 8 ↓
Mid Mid (pH 6-8) -0.12 0.25 -13.46 1 7 0 79 319.427 8 ↓
Lo Low (pH 4.5-6) -0.12 2.46 -55.84 2 7 1 80 320.435 8 ↓

Analogs

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Popular Name: N-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]cyclopropanamine N-[(2S)-2-methyl-3-(4-methylpipe…

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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) 1.13 5.46 -81.3 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.13 3.1 -35.65 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 1.13 5.07 -97.94 3 3 2 24 213.369 5 ↓

Analogs

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Popular Name: N-[(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]cyclopropanamine N-[(2R)-2-methyl-3-(4-methylpipe…

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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) 1.13 5.46 -81.55 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 1.13 3.1 -35.76 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 1.13 5.07 -97.76 3 3 2 24 213.369 5 ↓

Analogs

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Popular Name: N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]cyclopropanamine N-[(3S)-3-(4-methylpiperazin-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) 0.98 5.24 -84.45 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 0.98 2.87 -35.31 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 0.98 4.68 -101.96 3 3 2 24 213.369 5 ↓

Analogs

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Popular Name: N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]cyclopropanamine N-[(3R)-3-(4-methylpiperazin-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) 0.98 5.14 -84.98 3 3 2 24 213.369 5 ↓
Mid Mid (pH 6-8) 0.98 2.78 -35.46 2 3 1 23 212.361 5 ↓
Mid Mid (pH 6-8) 0.98 4.7 -102.27 3 3 2 24 213.369 5 ↓

Analogs

42462876
42462876

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Popular Name: N-[(2S)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]cyclopropanamine N-[(2S)-3-(4-ethylpiperazin-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) 1.51 6.3 -80.59 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.51 4.02 -35.37 2 3 1 23 226.388 6 ↓

Analogs

42462876
42462876

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Popular Name: N-[(2R)-3-(4-ethylpiperazin-1-yl)-2-methyl-propyl]cyclopropanamine N-[(2R)-3-(4-ethylpiperazin-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) 1.51 6.15 -81.19 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.51 3.88 -35.62 2 3 1 23 226.388 6 ↓

Analogs

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Popular Name: N-[(3S)-3-(4-ethylpiperazin-1-yl)butyl]cyclopropanamine N-[(3S)-3-(4-ethylpiperazin-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) 1.36 5.87 -84.26 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.36 3.59 -35.24 2 3 1 23 226.388 6 ↓
Mid Mid (pH 6-8) 1.36 5.49 -102.41 3 3 2 24 227.396 6 ↓

Analogs

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Popular Name: N-[(3R)-3-(4-ethylpiperazin-1-yl)butyl]cyclopropanamine N-[(3R)-3-(4-ethylpiperazin-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) 1.36 5.82 -84.87 3 3 2 24 227.396 6 ↓
Hi High (pH 8-9.5) 1.36 3.56 -35.3 2 3 1 23 226.388 6 ↓
Mid Mid (pH 6-8) 1.36 5.46 -102.73 3 3 2 24 227.396 6 ↓

Analogs

42462876
42462876

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-3-(4-isopropylpiperazin-1-yl)-2-methyl-propyl]cyclopropanamine N-[(2S)-3-(4-isopropylpiperazin-…

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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) 1.80 6.65 -80.05 3 3 2 24 241.423 6 ↓

Analogs

42462876
42462876

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-3-(4-isopropylpiperazin-1-yl)-2-methyl-propyl]cyclopropanamine N-[(2R)-3-(4-isopropylpiperazin-…

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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) 1.80 6.65 -80.25 3 3 2 24 241.423 6 ↓

Analogs

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Popular Name: N-[(3S)-3-(4-isopropylpiperazin-1-yl)butyl]cyclopropanamine N-[(3S)-3-(4-isopropylpiperazin-…

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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) 1.66 6.43 -83.56 3 3 2 24 241.423 6 ↓

Parameters Provided:

ring.id = 68919
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 = 68919 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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