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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl 4-((N-(2-bromophenyl)carbamoyl)methyl)piperazinecarboxylate ethyl 4-((N-(2-bromophenyl)carba…

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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) 2.62 4.98 -10.93 1 6 0 62 370.247 5 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 4.26 -14.52 2 8 0 91 408.474 8 ↓
Mid Mid (pH 6-8) 4.03 6.64 -57.21 3 8 1 92 409.482 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 3.82 -15.1 2 8 0 91 408.474 8 ↓
Mid Mid (pH 6-8) 4.03 6.64 -58.04 3 8 1 92 409.482 8 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.32 -12.63 0 6 0 53 333.432 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 6.77 -12.72 0 6 0 53 333.432 6 ↓

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[4-[2-[isopropyl(methyl)amino]acetyl]piperazin-1-yl]acetamide N-(2,6-dimethylphenyl)-2-[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) 1.29 7.63 -43.3 2 6 1 57 361.51 6 ↓
Hi High (pH 8-9.5) 1.29 5.25 -14.91 1 6 0 56 360.502 6 ↓
Lo Low (pH 4.5-6) 1.29 9.79 -105.29 3 6 2 58 362.518 6 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-2-[4-[2-[isopropyl(methyl)amino]acetyl]piperazin-1-yl]acetamide N-(4-fluorophenyl)-2-[4-[2-[isop…

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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 6.2 -44.56 2 6 1 57 351.446 6 ↓
Hi High (pH 8-9.5) 1.59 3.82 -16.08 1 6 0 56 350.438 6 ↓
Lo Low (pH 4.5-6) 1.59 8.33 -108.17 3 6 2 58 352.454 6 ↓

Analogs

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Popular Name: N-(2-ethylphenyl)-2-[4-[2-[isopropyl(methyl)amino]acetyl]piperazin-1-yl]acetamide N-(2-ethylphenyl)-2-[4-[2-[isopr…

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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) 2.30 7.79 -43.28 2 6 1 57 361.51 7 ↓
Hi High (pH 8-9.5) 2.30 5.4 -14.95 1 6 0 56 360.502 7 ↓
Lo Low (pH 4.5-6) 2.30 9.94 -104.66 3 6 2 58 362.518 7 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[4-[2-[isopropyl(methyl)amino]acetyl]piperazin-1-yl]acetamide N-(2-chlorophenyl)-2-[4-[2-[isop…

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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) 2.06 6.77 -41.63 2 6 1 57 367.901 6 ↓
Hi High (pH 8-9.5) 2.06 4.54 -13.26 1 6 0 56 366.893 6 ↓
Lo Low (pH 4.5-6) 2.06 8.9 -102.52 3 6 2 58 368.909 6 ↓

Analogs

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Popular Name: (2S)-N-(3-fluorophenyl)-2-[4-[2-(hexylamino)-2-oxo-ethyl]piperazin-1-yl]propanamide (2S)-N-(3-fluorophenyl)-2-[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) 3.56 4.96 -17.45 2 6 0 65 392.519 10 ↓
Lo Low (pH 4.5-6) 3.56 7.23 -42.08 3 6 1 66 393.527 10 ↓

Analogs

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Popular Name: (2R)-N-(3-fluorophenyl)-2-[4-[2-(hexylamino)-2-oxo-ethyl]piperazin-1-yl]propanamide (2R)-N-(3-fluorophenyl)-2-[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) 3.56 4.93 -14.49 2 6 0 65 392.519 10 ↓
Lo Low (pH 4.5-6) 3.56 7.19 -43.39 3 6 1 66 393.527 10 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]-N-pentyl-propanamide (2R)-2-[4-[(1S)-2-(3-fluoroanili…

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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) 2.89 4.57 -11.17 2 6 0 65 392.519 9 ↓
Lo Low (pH 4.5-6) 2.89 6.76 -43.79 3 6 1 66 393.527 9 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1S)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]-N-pentyl-propanamide (2S)-2-[4-[(1S)-2-(3-fluoroanili…

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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) 2.89 4.59 -17.34 2 6 0 65 392.519 9 ↓
Lo Low (pH 4.5-6) 2.89 6.84 -41.56 3 6 1 66 393.527 9 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1R)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]-N-pentyl-propanamide (2R)-2-[4-[(1R)-2-(3-fluoroanili…

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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) 2.89 4.56 -17.38 2 6 0 65 392.519 9 ↓
Lo Low (pH 4.5-6) 2.89 6.73 -39.74 3 6 1 66 393.527 9 ↓

Analogs

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Popular Name: (2S)-2-[4-[(1R)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]-N-pentyl-propanamide (2S)-2-[4-[(1R)-2-(3-fluoroanili…

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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) 2.89 4.55 -14.27 2 6 0 65 392.519 9 ↓
Lo Low (pH 4.5-6) 2.89 6.8 -42.93 3 6 1 66 393.527 9 ↓

Analogs

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Popular Name: (2R)-N-(1-ethylpropyl)-2-[4-[(1S)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]propanamid (2R)-N-(1-ethylpropyl)-2-[4-[(1S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 4.58 -13.65 2 6 0 65 392.519 8 ↓
Lo Low (pH 4.5-6) 2.69 6.84 -43.11 3 6 1 66 393.527 8 ↓

Analogs

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Popular Name: (2S)-N-(1-ethylpropyl)-2-[4-[(1S)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]propanamid (2S)-N-(1-ethylpropyl)-2-[4-[(1S…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 4.63 -13.07 2 6 0 65 392.519 8 ↓
Lo Low (pH 4.5-6) 2.69 6.9 -40.27 3 6 1 66 393.527 8 ↓

Analogs

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Popular Name: (2R)-N-(1-ethylpropyl)-2-[4-[(1R)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]propanamid (2R)-N-(1-ethylpropyl)-2-[4-[(1R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 4.61 -16.5 2 6 0 65 392.519 8 ↓
Lo Low (pH 4.5-6) 2.69 6.81 -38.89 3 6 1 66 393.527 8 ↓

Analogs

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Popular Name: (2S)-N-(1-ethylpropyl)-2-[4-[(1R)-2-(3-fluoroanilino)-1-methyl-2-oxo-ethyl]piperazin-1-yl]propanamid (2S)-N-(1-ethylpropyl)-2-[4-[(1R…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.69 4.62 -13.43 2 6 0 65 392.519 8 ↓
Lo Low (pH 4.5-6) 2.69 6.86 -41.66 3 6 1 66 393.527 8 ↓

Analogs

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Popular Name: (2S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide (2S)-2-[4-(2-methylpropanoyl)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) 1.75 5.75 -19.47 1 8 0 98 348.403 5 ↓
Mid Mid (pH 6-8) 1.75 7.95 -55.06 2 8 1 100 349.411 5 ↓

Analogs

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Popular Name: (2R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide (2R)-2-[4-(2-methylpropanoyl)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) 1.75 5.7 -23.46 1 8 0 98 348.403 5 ↓
Mid Mid (pH 6-8) 1.75 7.97 -55.77 2 8 1 100 349.411 5 ↓

Analogs

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Popular Name: (2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2S)-N-(2,4-dichlorophenyl)-2-[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) 3.10 6.18 -9.78 1 5 0 53 372.296 4 ↓
Lo Low (pH 4.5-6) 3.10 8.39 -44.96 2 5 1 54 373.304 4 ↓

Analogs

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Popular Name: (2R)-N-(2,4-dichlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2R)-N-(2,4-dichlorophenyl)-2-[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) 3.10 6.13 -12.07 1 5 0 53 372.296 4 ↓
Lo Low (pH 4.5-6) 3.10 8.4 -48.4 2 5 1 54 373.304 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide (2S)-2-[4-(2-methylpropanoyl)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) 3.70 6.64 -10.3 1 5 0 53 406.741 4 ↓
Mid Mid (pH 6-8) 3.70 8.81 -50.29 2 5 1 54 407.749 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide (2R)-2-[4-(2-methylpropanoyl)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) 3.70 6.58 -12.94 1 5 0 53 406.741 4 ↓
Mid Mid (pH 6-8) 3.70 8.75 -47.73 2 5 1 54 407.749 4 ↓

Analogs

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Popular Name: (2S)-N-(4-bromophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2S)-N-(4-bromophenyl)-2-[4-(2-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) 2.62 5.66 -14.84 1 5 0 53 382.302 4 ↓
Mid Mid (pH 6-8) 2.62 7.84 -51.33 2 5 1 54 383.31 4 ↓

Analogs

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Popular Name: (2R)-N-(4-bromophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2R)-N-(4-bromophenyl)-2-[4-(2-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) 2.62 5.59 -11.41 1 5 0 53 382.302 4 ↓
Mid Mid (pH 6-8) 2.62 7.83 -48.18 2 5 1 54 383.31 4 ↓

Analogs

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Popular Name: (2R)-N-(5-chloro-2-methoxy-phenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2R)-N-(5-chloro-2-methoxy-pheny…

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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) 2.47 4.91 -11.63 1 6 0 62 367.877 5 ↓
Lo Low (pH 4.5-6) 2.47 7.11 -45.66 2 6 1 63 368.885 5 ↓

Analogs

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Popular Name: (2S)-N-(5-chloro-2-methoxy-phenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2S)-N-(5-chloro-2-methoxy-pheny…

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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) 2.47 4.96 -15.36 1 6 0 62 367.877 5 ↓
Lo Low (pH 4.5-6) 2.47 7.14 -48.35 2 6 1 63 368.885 5 ↓

Analogs

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Popular Name: (2S)-N-(2-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2S)-N-(2-fluorophenyl)-2-[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) 1.93 5.14 -11.04 1 5 0 53 321.396 4 ↓
Lo Low (pH 4.5-6) 1.93 7.33 -47.28 2 5 1 54 322.404 4 ↓

Analogs

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Popular Name: (2R)-N-(2-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2R)-N-(2-fluorophenyl)-2-[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) 1.93 5.11 -13.3 1 5 0 53 321.396 4 ↓
Lo Low (pH 4.5-6) 1.93 7.28 -44.74 2 5 1 54 322.404 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-phenyl-propanamide (2S)-2-[4-(2-methylpropanoyl)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) 1.81 5.04 -12.06 1 5 0 53 303.406 4 ↓
Mid Mid (pH 6-8) 1.81 7.24 -44.64 2 5 1 54 304.414 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-phenyl-propanamide (2R)-2-[4-(2-methylpropanoyl)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) 1.81 4.98 -15.21 1 5 0 53 303.406 4 ↓
Mid Mid (pH 6-8) 1.81 7.27 -48 2 5 1 54 304.414 4 ↓

Analogs

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Popular Name: (2S)-N-(4-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2S)-N-(4-chlorophenyl)-2-[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) 2.49 5.55 -14.92 1 5 0 53 337.851 4 ↓
Lo Low (pH 4.5-6) 2.49 7.74 -51.21 2 5 1 54 338.859 4 ↓

Analogs

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Popular Name: (2R)-N-(4-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide (2R)-N-(4-chlorophenyl)-2-[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) 2.49 5.48 -11.44 1 5 0 53 337.851 4 ↓
Lo Low (pH 4.5-6) 2.49 7.73 -48.09 2 5 1 54 338.859 4 ↓

Analogs

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Popular Name: (2S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide (2S)-2-[4-(2-methylpropanoyl)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) 1.72 6.09 -14.38 1 8 0 98 348.403 5 ↓
Mid Mid (pH 6-8) 1.72 8.26 -50.18 2 8 1 100 349.411 5 ↓

Analogs

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Popular Name: (2R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide (2R)-2-[4-(2-methylpropanoyl)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) 1.72 6.07 -12.8 1 8 0 98 348.403 5 ↓
Mid Mid (pH 6-8) 1.72 8.22 -47.26 2 8 1 100 349.411 5 ↓

Analogs

22155025
22155025
22155028
22155028

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Popular Name: (2S)-N-(2-amino-5-chloro-phenyl)-2-(4-ethylpiperazin-1-yl)propanamide (2S)-N-(2-amino-5-chloro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 4.16 -37.98 4 5 1 63 311.837 4 ↓
Hi High (pH 8-9.5) 1.83 1.84 -14.31 3 5 0 62 310.829 4 ↓

Analogs

22155025
22155025
22155028
22155028

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Popular Name: (2R)-N-(2-amino-5-chloro-phenyl)-2-(4-ethylpiperazin-1-yl)propanamide (2R)-N-(2-amino-5-chloro-phenyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 4.09 -37.8 4 5 1 63 311.837 4 ↓
Hi High (pH 8-9.5) 1.83 1.76 -14.06 3 5 0 62 310.829 4 ↓

Analogs

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Popular Name: (2R)-N-(4-carbamothioylphenyl)-2-(4-methylpiperazin-1-yl)propanamide (2R)-N-(4-carbamothioylphenyl)-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) 1.17 3.97 -48.73 4 5 1 63 307.443 4 ↓
Hi High (pH 8-9.5) 1.17 1.62 -18.93 3 5 0 62 306.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(4-carbamothioylphenyl)-2-(4-methylpiperazin-1-yl)propanamide (2S)-N-(4-carbamothioylphenyl)-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) 1.17 3.97 -49.58 4 5 1 63 307.443 4 ↓
Hi High (pH 8-9.5) 1.17 1.68 -19.08 3 5 0 62 306.435 4 ↓

Analogs

42458428
42458428

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Popular Name: N-[3-(aminomethyl)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide N-[3-(aminomethyl)phenyl]-2-[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) -0.07 -0.1 -90.22 6 6 2 85 294.399 6 ↓
Hi High (pH 8-9.5) -0.07 -2.86 -10.94 4 6 0 82 292.383 6 ↓
Mid Mid (pH 6-8) -0.07 -2.46 -54.88 5 6 1 83 293.391 6 ↓

Analogs

42458430
42458430

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Popular Name: N-[4-(aminomethyl)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide N-[4-(aminomethyl)phenyl]-2-[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 -0.1 -86.17 6 6 2 85 294.399 6 ↓
Hi High (pH 8-9.5) -0.04 -2.86 -10.81 4 6 0 82 292.383 6 ↓
Mid Mid (pH 6-8) -0.04 -2.46 -51.86 5 6 1 83 293.391 6 ↓

Analogs

42458426
42458426

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Popular Name: N-[2-(aminomethyl)phenyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide N-[2-(aminomethyl)phenyl]-2-[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) -0.09 0.08 -94.8 6 6 2 85 294.399 6 ↓
Hi High (pH 8-9.5) -0.09 -2.66 -10.11 4 6 0 82 292.383 6 ↓
Mid Mid (pH 6-8) -0.09 -2.28 -56.4 5 6 1 83 293.391 6 ↓

Analogs

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Popular Name: 4-[2-(2-chloroanilino)-2-oxo-ethyl]-N-(2-methoxyethyl)piperazine-1-carboxamide 4-[2-(2-chloroanilino)-2-oxo-eth…

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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) 2.22 2.95 -14.25 2 7 0 74 354.838 6 ↓
Lo Low (pH 4.5-6) 2.22 5.1 -50.08 3 7 1 75 355.846 6 ↓

Analogs

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Popular Name: 4-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-N-(3-methoxypropyl)piperazine-1-carboxamide 4-[2-(2,6-dimethylanilino)-2-oxo…

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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 4.56 -15.77 2 7 0 74 362.474 7 ↓
Lo Low (pH 4.5-6) 1.73 6.73 -54.49 3 7 1 75 363.482 7 ↓

Analogs

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Popular Name: 4-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-N-isopentyl-piperazine-1-carboxamide 4-[2-(2,3-dimethylanilino)-2-oxo…

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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) 4.06 6.67 -16.17 2 6 0 65 360.502 6 ↓
Lo Low (pH 4.5-6) 4.06 8.83 -53.93 3 6 1 66 361.51 6 ↓

Analogs

25056477
25056477
26391924
26391924

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Popular Name: 4-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-N-isopentyl-piperazine-1-carboxamide 4-[2-(2,6-dimethylanilino)-2-oxo…

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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) 3.12 6.78 -15.37 2 6 0 65 360.502 6 ↓
Lo Low (pH 4.5-6) 3.12 8.95 -54.1 3 6 1 66 361.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(2-ethylanilino)-2-oxo-ethyl]-N-isopentyl-piperazine-1-carboxamide 4-[2-(2-ethylanilino)-2-oxo-ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.13 6.93 -15.37 2 6 0 65 360.502 7 ↓
Lo Low (pH 4.5-6) 4.13 9.1 -53.43 3 6 1 66 361.51 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(2,3-dimethylanilino)-2-oxo-ethyl]-N-isobutyl-piperazine-1-carboxamide 4-[2-(2,3-dimethylanilino)-2-oxo…

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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) 3.53 6.14 -12.92 2 6 0 65 346.475 5 ↓
Lo Low (pH 4.5-6) 3.53 8.3 -49.95 3 6 1 66 347.483 5 ↓

Parameters Provided:

ring.id = 12759
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 = 12759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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