UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) -1.10 1.15 -20.1 2 8 0 94 281.316 5 ↓
Lo Low (pH 4.5-6) -1.10 3.28 -58.22 3 8 1 95 282.324 5 ↓

Analogs

40321886
40321886

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Popular Name: 2-[4-[2-(4-aminopyrazol-1-yl)acetyl]piperazin-1-yl]-N,N-dimethyl-acetamide 2-[4-[2-(4-aminopyrazol-1-yl)ace…

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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) -2.05 0.68 -22.57 2 8 0 88 294.359 4 ↓
Mid Mid (pH 6-8) -2.05 2.82 -58.26 3 8 1 89 295.367 4 ↓

Analogs

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Popular Name: 2-(4-aminopyrazol-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone 2-(4-aminopyrazol-1-yl)-1-(4-met…

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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 -0.85 -23.7 2 8 0 102 287.345 3 ↓

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) -0.67 2.5 -17.54 2 8 0 94 295.343 3 ↓

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) -1.11 1.42 -17.58 2 8 0 94 267.289 3 ↓

Analogs

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Popular Name: 4-[2-(4-amino-3,5-dimethyl-pyrazol-1-yl)acetyl]piperazine-1-sulfonamide 4-[2-(4-amino-3,5-dimethyl-pyraz…

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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 -2.37 -22.02 4 9 0 128 316.387 3 ↓
Hi High (pH 8-9.5) -1.76 -1.88 -47.55 3 9 -1 125 315.379 3 ↓

Analogs

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Popular Name: 4-[2-(4-aminopyrazol-1-yl)acetyl]piperazine-1-sulfonamide 4-[2-(4-aminopyrazol-1-yl)acetyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.20 -3.46 -22.17 4 9 0 128 288.333 3 ↓
Hi High (pH 8-9.5) -2.20 -2.97 -48.1 3 9 -1 125 287.325 3 ↓

Analogs

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Popular Name: 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone 2-[4-bromo-5-methyl-3-(trifluoro…

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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 4.93 -14.24 0 5 0 41 383.212 4 ↓

Analogs

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Popular Name: 3,5-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[2-(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) -0.21 3.1 -18.42 0 6 0 58 264.329 3 ↓
Mid Mid (pH 6-8) -0.21 5.43 -57.78 1 6 1 60 265.337 3 ↓

Analogs

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Popular Name: 2-[4-(hydroxymethyl)-3,5-dimethyl-pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone 2-[4-(hydroxymethyl)-3,5-dimethy…

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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 0.51 -17.21 1 6 0 62 266.345 3 ↓
Mid Mid (pH 6-8) -0.66 2.86 -55.89 2 6 1 63 267.353 3 ↓

Analogs

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Popular Name: 2-[4-(aminomethyl)-3,5-dimethyl-pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone 2-[4-(aminomethyl)-3,5-dimethyl-…

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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 1.26 -50.09 3 6 1 69 266.369 3 ↓
Hi High (pH 8-9.5) -0.81 0.86 -14.53 2 6 0 67 265.361 3 ↓
Mid Mid (pH 6-8) -0.81 3.6 -96.96 4 6 2 70 267.377 3 ↓

Analogs

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Popular Name: 2-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone 2-[3,5-dimethyl-4-(methylaminome…

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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) -0.44 3.1 -44.81 2 6 1 58 280.396 4 ↓
Hi High (pH 8-9.5) -0.44 1.65 -13.57 1 6 0 53 279.388 4 ↓
Mid Mid (pH 6-8) -0.44 5.45 -94.43 3 6 2 59 281.404 4 ↓

Analogs

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Popular Name: 2-[4-(ethylaminomethyl)-3,5-dimethyl-pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone 2-[4-(ethylaminomethyl)-3,5-dime…

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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 4.01 -44.48 2 6 1 58 294.423 5 ↓
Hi High (pH 8-9.5) -0.06 2.64 -13.33 1 6 0 53 293.415 5 ↓
Mid Mid (pH 6-8) -0.06 6.36 -91.6 3 6 2 59 295.431 5 ↓

Analogs

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Popular Name: 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]acetic 2-[4-[2-(3,5-dimethylpyrazol-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) -1.59 4.21 -54.61 0 7 -1 82 279.32 4 ↓
Mid Mid (pH 6-8) -1.59 6.35 -48.87 1 7 0 83 280.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]propanoic 3-[4-[2-(3,5-dimethylpyrazol-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) -0.41 4.77 -53.25 0 7 -1 82 293.347 5 ↓
Mid Mid (pH 6-8) -0.41 6.98 -61.4 1 7 0 83 294.355 5 ↓

Analogs

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Popular Name: 4-[2-(5-methyl-3-nitro-pyrazol-1-yl)acetyl]piperazine-1-carboxylic-acid-ethyl-ester 4-[2-(5-methyl-3-nitro-pyrazol-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 1.03 -23.18 0 10 0 113 325.325 5 ↓

Analogs

2782018
2782018
2782019
2782019

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Popular Name: 4-[(2R)-2-(4-bromo-5-methyl-pyrazol-1-yl)propanoyl]piperazine-1-carboxylic-acid-ethyl-ester 4-[(2R)-2-(4-bromo-5-methyl-pyra…

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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 -0.13 -16.53 0 7 0 67 373.251 4 ↓

Analogs

2782018
2782018
2782019
2782019

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Popular Name: 4-[(2S)-2-(4-bromo-5-methyl-pyrazol-1-yl)propanoyl]piperazine-1-carboxylic-acid-ethyl-ester 4-[(2S)-2-(4-bromo-5-methyl-pyra…

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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 -0.09 -16.59 0 7 0 67 373.251 4 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[(2S,6R)-2,6-dimethylpiperazin…

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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) -0.31 3.16 -56.76 2 5 1 55 223.3 2 ↓
Mid Mid (pH 6-8) -0.31 1.83 -13.65 1 5 0 50 222.292 2 ↓

Analogs

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Popular Name: 1-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[(2S,6S)-2,6-dimethylpiperazin…

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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) -0.31 3.74 -55.3 2 5 1 55 223.3 2 ↓
Mid Mid (pH 6-8) -0.31 2.42 -13.44 1 5 0 50 222.292 2 ↓

Analogs

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Popular Name: 1-[(2R,6R)-2,6-dimethylpiperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[(2R,6R)-2,6-dimethylpiperazin…

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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) -0.31 3.78 -56.72 2 5 1 55 223.3 2 ↓
Mid Mid (pH 6-8) -0.31 2.42 -13.3 1 5 0 50 222.292 2 ↓

Analogs

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Popular Name: (2R)-1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-pyrazol-1-yl-propan-1-one (2R)-1-[(2S,6R)-2,6-dimethylpipe…

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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 3.43 -56.19 2 5 1 55 237.327 2 ↓
Mid Mid (pH 6-8) 0.06 2.12 -11.77 1 5 0 50 236.319 2 ↓

Analogs

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Popular Name: (2R)-1-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-2-pyrazol-1-yl-propan-1-one (2R)-1-[(2S,6S)-2,6-dimethylpipe…

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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 3.97 -55.98 2 5 1 55 237.327 2 ↓
Mid Mid (pH 6-8) 0.06 2.64 -10.63 1 5 0 50 236.319 2 ↓

Analogs

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Popular Name: (2R)-1-[(2R,6R)-2,6-dimethylpiperazin-1-yl]-2-pyrazol-1-yl-propan-1-one (2R)-1-[(2R,6R)-2,6-dimethylpipe…

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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 3.95 -51.59 2 5 1 55 237.327 2 ↓
Mid Mid (pH 6-8) 0.06 2.61 -10.57 1 5 0 50 236.319 2 ↓

Analogs

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Popular Name: 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone 1-[(2S,6R)-2,6-dimethylpiperazin…

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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 4.21 -56.49 2 5 1 55 251.354 2 ↓
Mid Mid (pH 6-8) 0.14 2.78 -12.88 1 5 0 50 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,6S)-2,6-dimethylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone 1-[(2S,6S)-2,6-dimethylpiperazin…

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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 4.78 -54.74 2 5 1 55 251.354 2 ↓
Mid Mid (pH 6-8) 0.14 3.59 -12.31 1 5 0 50 250.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,6R)-2,6-dimethylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone 1-[(2R,6R)-2,6-dimethylpiperazin…

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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 4.78 -57.55 2 5 1 55 251.354 2 ↓
Mid Mid (pH 6-8) 0.14 3.6 -12.35 1 5 0 50 250.346 2 ↓

Analogs

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Popular Name: 2-(4-amino-3,5-dimethyl-pyrazol-1-yl)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 2-(4-amino-3,5-dimethyl-pyrazol-…

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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 5.33 -49.64 3 6 1 69 294.423 4 ↓
Mid Mid (pH 6-8) 0.69 3.48 -13.55 2 6 0 67 293.415 4 ↓

Analogs

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Popular Name: 2-(4-amino-3,5-dimethyl-pyrazol-1-yl)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 2-(4-amino-3,5-dimethyl-pyrazol-…

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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 5.35 -49.13 3 6 1 69 294.423 4 ↓
Mid Mid (pH 6-8) 0.69 3.54 -13.44 2 6 0 67 293.415 4 ↓

Analogs

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Popular Name: 2-(4-aminopyrazol-1-yl)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 2-(4-aminopyrazol-1-yl)-1-[4-[(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) 0.25 4.26 -48.76 3 6 1 69 266.369 4 ↓
Mid Mid (pH 6-8) 0.25 2.4 -13.75 2 6 0 67 265.361 4 ↓

Analogs

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Popular Name: 2-(4-aminopyrazol-1-yl)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 2-(4-aminopyrazol-1-yl)-1-[4-[(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) 0.25 4.27 -47.93 3 6 1 69 266.369 4 ↓
Mid Mid (pH 6-8) 0.25 2.45 -13.79 2 6 0 67 265.361 4 ↓

Analogs

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Popular Name: 2-(3-aminopyrazol-1-yl)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanone 2-(3-aminopyrazol-1-yl)-1-[4-[(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) 0.44 5.26 -50.56 3 6 1 69 266.369 4 ↓
Mid Mid (pH 6-8) 0.44 3.4 -15.5 2 6 0 67 265.361 4 ↓

Analogs

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Popular Name: 2-(3-aminopyrazol-1-yl)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanone 2-(3-aminopyrazol-1-yl)-1-[4-[(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) 0.44 5.27 -49.51 3 6 1 69 266.369 4 ↓
Mid Mid (pH 6-8) 0.44 3.45 -15.57 2 6 0 67 265.361 4 ↓

Analogs

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Popular Name: 1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone 1-[4-(2-hydroxy-2-methyl-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) 0.18 2.84 -14.94 1 6 0 62 280.372 4 ↓
Mid Mid (pH 6-8) 0.18 4.62 -53.75 2 6 1 63 281.38 4 ↓

Analogs

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Popular Name: 1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone 1-[4-(2-hydroxy-2-methyl-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) 0.94 3.14 -16.73 1 6 0 62 334.342 5 ↓
Mid Mid (pH 6-8) 0.94 4.9 -58.27 2 6 1 63 335.35 5 ↓

Analogs

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Popular Name: 2-(4-chloropyrazol-1-yl)-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-methyl-propan-1-one 2-(4-chloropyrazol-1-yl)-1-[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) 1.28 2.65 -14.35 1 6 0 62 328.844 5 ↓
Lo Low (pH 4.5-6) 1.28 4.89 -53.81 2 6 1 63 329.852 5 ↓

Analogs

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Popular Name: 2-(4-chloropyrazol-1-yl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-2-methyl-propan-1-one 2-(4-chloropyrazol-1-yl)-1-[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) 1.28 2.72 -14.42 1 6 0 62 328.844 5 ↓
Lo Low (pH 4.5-6) 1.28 4.89 -54 2 6 1 63 329.852 5 ↓

Analogs

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Popular Name: 1-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[4-[(2S)-2-hydroxy-3,3-dimethy…

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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 2.6 -15.05 1 6 0 62 294.399 5 ↓
Mid Mid (pH 6-8) 0.69 4.79 -52.47 2 6 1 63 295.407 5 ↓

Analogs

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Popular Name: 1-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[4-[(2R)-2-hydroxy-3,3-dimethy…

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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 2.55 -16.21 1 6 0 62 294.399 5 ↓
Mid Mid (pH 6-8) 0.69 4.76 -54.09 2 6 1 63 295.407 5 ↓

Analogs

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Popular Name: 2-(4-chloropyrazol-1-yl)-1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]-2-methyl-propan-1-one 2-(4-chloropyrazol-1-yl)-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) 1.22 3.49 -13.26 1 6 0 62 328.844 4 ↓
Lo Low (pH 4.5-6) 1.22 5.17 -49.28 2 6 1 63 329.852 4 ↓

Analogs

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Popular Name: 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[4-[(2S)-2-hydroxybutyl]pipera…

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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 1.37 -16.72 1 6 0 62 266.345 5 ↓
Mid Mid (pH 6-8) -0.14 3.64 -55.21 2 6 1 63 267.353 5 ↓

Analogs

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Popular Name: 1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-2-pyrazol-1-yl-ethanone 1-[4-[(2R)-2-hydroxybutyl]pipera…

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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 1.44 -16.5 1 6 0 62 266.345 5 ↓
Mid Mid (pH 6-8) -0.14 3.69 -53.75 2 6 1 63 267.353 5 ↓

Analogs

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Popular Name: 1-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone 1-[4-[(2R)-2-hydroxy-3,3-dimethy…

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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 3.25 -15.07 1 6 0 62 308.426 5 ↓
Mid Mid (pH 6-8) 1.06 5.46 -53.72 2 6 1 63 309.434 5 ↓

Analogs

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Popular Name: 1-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone 1-[4-[(2S)-2-hydroxy-3,3-dimethy…

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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 3.16 -16.16 1 6 0 62 308.426 5 ↓
Mid Mid (pH 6-8) 1.06 5.44 -55.4 2 6 1 63 309.434 5 ↓

Analogs

26930848
26930848
19810920
19810920

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Popular Name: 4-[2-(4-aminopyrazol-1-yl)acetyl]-N-ethyl-piperazine-1-carboxamide 4-[2-(4-aminopyrazol-1-yl)acetyl…

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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 1.32 -18.46 3 8 0 96 280.332 3 ↓

Parameters Provided:

ring.id = 14170
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 = 14170 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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