UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(2R)-1-isopropyl-4-[(6-methyl-2-pyridyl)methyl]piperazin-2-yl]ethanol 2-[(2R)-1-isopropyl-4-[(6-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) 0.81 3.29 -33.74 2 4 1 41 278.42 5 ↓
Hi High (pH 8-9.5) 0.81 1.19 -6.13 1 4 0 40 277.412 5 ↓
Mid Mid (pH 6-8) 0.81 3.66 -80.84 3 4 2 42 279.428 5 ↓

Analogs

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Popular Name: 3-methyl-1-(pyridin-2-ylmethyl)piperazine 3-methyl-1-(pyridin-2-ylmethyl)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) 0.55 2.46 -37.98 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) 0.55 1.18 -4.76 1 3 0 28 191.278 2 ↓
Mid Mid (pH 6-8) 0.55 3.17 -85.05 3 3 2 34 193.294 2 ↓

Analogs

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Popular Name: 3-methyl-1-(pyridin-2-ylmethyl)piperazine 3-methyl-1-(pyridin-2-ylmethyl)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) 0.55 2.81 -35.63 2 3 1 33 192.286 2 ↓
Hi High (pH 8-9.5) 0.55 1.54 -4.09 1 3 0 28 191.278 2 ↓
Mid Mid (pH 6-8) 0.55 2.86 -83.28 3 3 2 34 193.294 2 ↓

Analogs

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Popular Name: (2R,5R)-2,5-dimethyl-1-(2-pyridylmethyl)piperazine (2R,5R)-2,5-dimethyl-1-(2-pyridy…

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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) 0.88 3.26 -35.84 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.88 2.01 -3.89 1 3 0 28 205.305 2 ↓
Mid Mid (pH 6-8) 0.88 3.32 -82.4 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: (2S,5R)-2,5-dimethyl-1-(2-pyridylmethyl)piperazine (2S,5R)-2,5-dimethyl-1-(2-pyridy…

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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) 0.88 3.36 -36.12 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.88 2.1 -4.1 1 3 0 28 205.305 2 ↓
Mid Mid (pH 6-8) 0.88 3.42 -82.74 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: (2R,5S)-2,5-dimethyl-1-(2-pyridylmethyl)piperazine (2R,5S)-2,5-dimethyl-1-(2-pyridy…

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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) 0.88 3.01 -38.27 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.88 1.76 -4.68 1 3 0 28 205.305 2 ↓
Mid Mid (pH 6-8) 0.88 3.73 -84.4 3 3 2 34 207.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-2,5-dimethyl-1-(2-pyridylmethyl)piperazine (2S,5S)-2,5-dimethyl-1-(2-pyridy…

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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) 0.88 2.92 -37.4 2 3 1 33 206.313 2 ↓
Hi High (pH 8-9.5) 0.88 1.8 -4.51 1 3 0 28 205.305 2 ↓
Mid Mid (pH 6-8) 0.88 3.64 -83.61 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: 2-methoxy-1-[4-(2-pyridylmethyl)piperazin-1-yl]ethanone 2-methoxy-1-[4-(2-pyridylmethyl)…

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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) -0.23 3.24 -13.07 0 5 0 46 249.314 4 ↓
Mid Mid (pH 6-8) -0.23 3.96 -40.7 1 5 1 47 250.322 4 ↓
Mid Mid (pH 6-8) -0.23 5.45 -47.51 1 5 1 47 250.322 4 ↓

Analogs

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Popular Name: (2R)-4-amino-1-[4-(2-pyridylmethyl)piperazin-1-yl]butan-2-ol (2R)-4-amino-1-[4-(2-pyridylmeth…

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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) -1.47 0.76 -87.73 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.47 0.78 -99.04 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.47 -1.53 -46.75 4 5 1 67 265.381 6 ↓

Analogs

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Popular Name: (2S)-4-amino-1-[4-(2-pyridylmethyl)piperazin-1-yl]butan-2-ol (2S)-4-amino-1-[4-(2-pyridylmeth…

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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) -1.47 0.3 -87.46 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.47 0.37 -100.83 5 5 2 68 266.389 6 ↓
Mid Mid (pH 6-8) -1.47 -1.94 -46.78 4 5 1 67 265.381 6 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[4-(2-pyridylmethyl)piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-(2-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) 1.14 4.91 -8.36 0 4 0 36 281.787 4 ↓
Mid Mid (pH 6-8) 1.14 5.64 -36.77 1 4 1 38 282.795 4 ↓
Lo Low (pH 4.5-6) 1.14 7.12 -44.46 1 4 1 38 282.795 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[4-(2-pyridylmethyl)piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-(2-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) 1.14 4.92 -8.75 0 4 0 36 281.787 4 ↓
Mid Mid (pH 6-8) 1.14 5.65 -37.4 1 4 1 38 282.795 4 ↓
Lo Low (pH 4.5-6) 1.14 7.13 -45.45 1 4 1 38 282.795 4 ↓

Analogs

43604908
43604908

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Popular Name: 3-(ethylamino)-1-[4-(2-pyridylmethyl)piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-(2-pyridylme…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.14 4.29 -47.43 2 5 1 53 277.392 6 ↓
Mid Mid (pH 6-8) -0.14 4.29 -84.64 3 5 2 54 278.4 6 ↓
Lo Low (pH 4.5-6) -0.14 6.51 -99.96 3 5 2 54 278.4 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[4-(2-pyridylmethyl)piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-(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) 0.75 4.09 -38.33 2 5 1 53 291.419 5 ↓
Hi High (pH 8-9.5) 0.75 4.16 -8.89 1 5 0 48 290.411 5 ↓
Mid Mid (pH 6-8) 0.75 4.09 -77.5 3 5 2 54 292.427 5 ↓

Analogs

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Popular Name: 2-methyl-2-(methylamino)-1-[4-(2-pyridylmethyl)piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-(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) 0.38 3.27 -39.41 2 5 1 53 277.392 4 ↓
Hi High (pH 8-9.5) 0.38 3.38 -7.68 1 5 0 48 276.384 4 ↓
Mid Mid (pH 6-8) 0.38 3.27 -78.25 3 5 2 54 278.4 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-(2-pyridylmethyl)piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-(2-pyridylmeth…

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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 5.08 -8.76 0 4 0 36 326.238 4 ↓
Mid Mid (pH 6-8) 1.39 5.81 -36.84 1 4 1 38 327.246 4 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[4-(2-pyridylmethyl)piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-(2-pyridylmeth…

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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 5.47 -9.86 0 4 0 36 326.238 4 ↓
Mid Mid (pH 6-8) 1.39 5.47 -37.56 1 4 1 38 327.246 4 ↓

Analogs

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Popular Name: (2S,6R)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(4-methoxy-3,5-dimeth…

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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) 1.73 5.26 -87.17 3 4 2 43 265.401 3 ↓
Hi High (pH 8-9.5) 1.73 2.12 -5.05 1 4 0 37 263.385 3 ↓
Mid Mid (pH 6-8) 1.73 3.36 -36.7 2 4 1 42 264.393 3 ↓

Analogs

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Popular Name: (2S,6S)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(4-methoxy-3,5-dimeth…

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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) 1.73 4.29 -86.36 3 4 2 43 265.401 3 ↓
Hi High (pH 8-9.5) 1.73 1.97 -4.96 1 4 0 37 263.385 3 ↓
Mid Mid (pH 6-8) 1.73 3.09 -40.68 2 4 1 42 264.393 3 ↓

Analogs

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Popular Name: (2R,6R)-1-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(4-methoxy-3,5-dimeth…

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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) 1.73 3.74 -85.46 3 4 2 43 265.401 3 ↓
Hi High (pH 8-9.5) 1.73 2.33 -4.47 1 4 0 37 263.385 3 ↓
Mid Mid (pH 6-8) 1.73 3.48 -39.35 2 4 1 42 264.393 3 ↓

Analogs

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Popular Name: (2S,6R)-1-[(3,6-dichloro-2-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(3,6-dichloro-2-pyrid…

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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) 2.56 3.68 -36.39 2 3 1 33 275.203 2 ↓
Hi High (pH 8-9.5) 2.56 2.4 -3.36 1 3 0 28 274.195 2 ↓

Analogs

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Popular Name: (2S,6S)-1-[(3,6-dichloro-2-pyridyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(3,6-dichloro-2-pyrid…

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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) 2.56 3.45 -39.52 2 3 1 33 275.203 2 ↓
Hi High (pH 8-9.5) 2.56 2.32 -3.88 1 3 0 28 274.195 2 ↓

Analogs

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Popular Name: (2R,6R)-1-[(3,6-dichloro-2-pyridyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(3,6-dichloro-2-pyrid…

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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) 2.56 3.87 -38.22 2 3 1 33 275.203 2 ↓
Hi High (pH 8-9.5) 2.56 2.71 -3.31 1 3 0 28 274.195 2 ↓

Analogs

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Popular Name: [3-oxo-3-[4-(2-pyridylmethyl)piperazin-1-yl]propyl]urea [3-oxo-3-[4-(2-pyridylmethyl)pip…

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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) -0.88 -0.65 -20.39 3 7 0 92 291.355 5 ↓
Mid Mid (pH 6-8) -0.88 0.08 -48.16 4 7 1 93 292.363 5 ↓
Lo Low (pH 4.5-6) -0.88 1.56 -56.56 4 7 1 93 292.363 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-(2-pyridyl)ethanamine (2S)-2-[4-[(1R)-1-methylpropyl]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) 0.66 4.95 -95.47 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.66 2.63 -4.01 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.66 3.11 -43.88 3 4 1 47 263.409 5 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-(2-pyridyl)ethanamine (2S)-2-[4-[(1S)-1-methylpropyl]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) 0.66 4.95 -95.71 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.66 2.6 -4.02 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.66 3.07 -43.71 3 4 1 47 263.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-2-(2-pyridyl)ethanamine (2R)-2-[4-[(1R)-1-methylpropyl]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) 0.66 4.88 -93.44 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.66 2.39 -3.23 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.66 3.05 -38.43 3 4 1 47 263.409 5 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-2-(2-pyridyl)ethanamine (2R)-2-[4-[(1S)-1-methylpropyl]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) 0.66 4.96 -93.24 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.66 2.28 -3.36 2 4 0 45 262.401 5 ↓
Mid Mid (pH 6-8) 0.66 3.06 -38.34 3 4 1 47 263.409 5 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)propan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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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 4.65 -93.94 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 1.06 2.42 -2.93 2 4 0 45 276.428 5 ↓
Mid Mid (pH 6-8) 1.06 2.72 -43.2 3 4 1 47 277.436 5 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)propan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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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 4.64 -94.53 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 1.06 2.48 -2.96 2 4 0 45 276.428 5 ↓
Mid Mid (pH 6-8) 1.06 2.77 -43.9 3 4 1 47 277.436 5 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)propan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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 5.27 -93.91 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 1.06 3.06 -2.44 2 4 0 45 276.428 5 ↓
Mid Mid (pH 6-8) 1.06 3.76 -34.95 3 4 1 47 277.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)propan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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 5.35 -93.37 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 1.06 3.31 -3.41 2 4 0 45 276.428 5 ↓
Mid Mid (pH 6-8) 1.06 3.56 -44 3 4 1 47 277.436 5 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)butan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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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) 1.60 6.05 -85.87 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.60 3.45 -2.99 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.60 4.14 -37.89 3 4 1 47 291.463 6 ↓

Analogs

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Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)butan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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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) 1.60 6.05 -85.75 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.60 3.29 -3.54 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.60 4.13 -37.96 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)butan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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) 1.60 5.98 -94.84 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.60 4.11 -2.57 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.60 4.15 -39.95 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(2-pyridyl)butan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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) 1.60 6.52 -108.31 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.60 4.08 -2.59 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.60 4.6 -37.84 3 4 1 47 291.463 6 ↓

Analogs

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Popular Name: (2S)-2-(4-isobutylpiperazin-1-yl)-2-(2-pyridyl)ethanamine (2S)-2-(4-isobutylpiperazin-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) 0.57 5.29 -97.77 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.57 3 -2.63 2 4 0 45 262.401 5 ↓
Hi High (pH 8-9.5) 0.57 4.83 -29.38 3 4 1 47 263.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-isobutylpiperazin-1-yl)-2-(2-pyridyl)ethanamine (2R)-2-(4-isobutylpiperazin-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) 0.57 4.92 -109.61 4 4 2 48 264.417 5 ↓
Hi High (pH 8-9.5) 0.57 2.92 -4.27 2 4 0 45 262.401 5 ↓
Hi High (pH 8-9.5) 0.57 4.68 -31.58 3 4 1 47 263.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)propan-2-amine (1R,2R)-1-(4-isobutylpiperazin-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) 0.97 4.97 -95.04 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.97 2.71 -3.83 2 4 0 45 276.428 5 ↓
Hi High (pH 8-9.5) 0.97 4.66 -32.18 3 4 1 47 277.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)propan-2-amine (1S,2R)-1-(4-isobutylpiperazin-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) 0.97 5.58 -96.33 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.97 3.48 -3.38 2 4 0 45 276.428 5 ↓
Hi High (pH 8-9.5) 0.97 5.23 -30.06 3 4 1 47 277.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)propan-2-amine (1R,2S)-1-(4-isobutylpiperazin-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) 0.97 5.74 -95.63 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.97 3.53 -2.89 2 4 0 45 276.428 5 ↓
Hi High (pH 8-9.5) 0.97 5.45 -33 3 4 1 47 277.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)propan-2-amine (1S,2S)-1-(4-isobutylpiperazin-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) 0.97 5.78 -89.03 4 4 2 48 278.444 5 ↓
Hi High (pH 8-9.5) 0.97 3.6 -2.81 2 4 0 45 276.428 5 ↓
Hi High (pH 8-9.5) 0.97 5.47 -30.21 3 4 1 47 277.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)butan-2-amine (1S,2S)-1-(4-isobutylpiperazin-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) 1.51 6.52 -91.55 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.51 4.38 -2.72 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.51 4.5 -34.12 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)butan-2-amine (1S,2R)-1-(4-isobutylpiperazin-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) 1.51 6.57 -95.3 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.51 4.04 -2.41 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.51 4.37 -39.77 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)butan-2-amine (1R,2S)-1-(4-isobutylpiperazin-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) 1.51 6.41 -92.69 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.51 4.29 -3.02 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.51 4.49 -39.84 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-isobutylpiperazin-1-yl)-1-(2-pyridyl)butan-2-amine (1R,2R)-1-(4-isobutylpiperazin-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) 1.51 6.27 -87.38 4 4 2 48 292.471 6 ↓
Hi High (pH 8-9.5) 1.51 3.94 -3 2 4 0 45 290.455 6 ↓
Mid Mid (pH 6-8) 1.51 4.29 -37.92 3 4 1 47 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(5-bromo-2-pyridyl)methyl]piperazin-1-yl]butan-1-one 1-[4-[(5-bromo-2-pyridyl)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 5.58 -10.77 0 4 0 36 326.238 4 ↓
Lo Low (pH 4.5-6) 2.20 7.81 -49.8 1 4 1 38 327.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(5-bromo-2-pyridyl)methyl]piperazin-1-yl]-3-methyl-butan-1-one 1-[4-[(5-bromo-2-pyridyl)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) 2.42 6.17 -10.21 0 4 0 36 340.265 4 ↓
Lo Low (pH 4.5-6) 2.42 8.4 -49.22 1 4 1 38 341.273 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(2-pyridylmethyl)piperazin-1-yl]hexanamide (2S)-2-[4-(2-pyridylmethyl)piper…

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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) 1.68 4.26 -32.23 3 5 1 64 291.419 7 ↓
Mid Mid (pH 6-8) 1.68 1.98 -9.48 2 5 0 62 290.411 7 ↓
Mid Mid (pH 6-8) 1.68 2.02 -31.53 3 5 1 64 291.419 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2-pyridylmethyl)piperazin-1-yl]hexanamide (2R)-2-[4-(2-pyridylmethyl)piper…

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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) 1.68 3.72 -34.2 3 5 1 64 291.419 7 ↓
Mid Mid (pH 6-8) 1.68 2.2 -33.18 3 5 1 64 291.419 7 ↓
Mid Mid (pH 6-8) 1.68 1.49 -10.96 2 5 0 62 290.411 7 ↓

Parameters Provided:

ring.id = 25637
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 25637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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