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) -0.30 1.09 -14.06 3 7 0 92 266.301 4 ↓
Mid Mid (pH 6-8) -0.75 -0.11 -57.9 3 7 1 90 267.309 4 ↓
Lo Low (pH 4.5-6) -0.75 2.03 -103.08 4 7 2 91 268.317 4 ↓

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) -0.24 2.18 -12.13 2 7 0 81 280.328 4 ↓
Lo Low (pH 4.5-6) -0.24 4.31 -47.22 3 7 1 82 281.336 4 ↓

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) 0.14 3.07 -12.01 2 7 0 81 294.355 5 ↓
Lo Low (pH 4.5-6) 0.14 5.21 -46.7 3 7 1 82 295.363 5 ↓

Analogs

40321888
40321888

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Popular Name: 2-[4-(4-amino-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N,N-dimethyl-acetamide 2-[4-(4-amino-1H-pyrrole-2-carbo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.26 0.57 -16.52 3 7 0 86 279.344 3 ↓
Mid Mid (pH 6-8) -1.70 -0.58 -60.36 3 7 1 84 280.352 3 ↓
Mid Mid (pH 6-8) -1.26 2.74 -51.13 4 7 1 87 280.352 3 ↓

Analogs

42272171
42272171
40321890
40321890

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Popular Name: 2-[4-(4-amino-1-methyl-pyrrole-2-carbonyl)piperazin-1-yl]-N,N-dimethyl-acetamide 2-[4-(4-amino-1-methyl-pyrrole-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) -1.19 1.66 -14.56 2 7 0 75 293.371 3 ↓
Mid Mid (pH 6-8) -1.19 3.82 -47.52 3 7 1 76 294.379 3 ↓

Analogs

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Popular Name: 2-[4-(4-amino-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-propyl-acetamide 2-[4-(4-amino-1H-pyrrole-2-carbo…

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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) 0.32 0.29 -15.93 4 7 0 94 293.371 5 ↓
Mid Mid (pH 6-8) -0.12 -0.9 -59.75 4 7 1 93 294.379 5 ↓
Mid Mid (pH 6-8) 0.32 2.44 -51.56 5 7 1 96 294.379 5 ↓

Analogs

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Popular Name: (4-amino-1H-pyrrol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-amino-1H-pyrrol-2-yl)-(4-meth…

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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) -0.79 -0.96 -18.44 3 7 0 100 272.33 2 ↓
Mid Mid (pH 6-8) -1.23 -2.11 -60.81 3 7 1 98 273.338 2 ↓

Analogs

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-amino-1-methyl-pyrrol-2-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) -0.72 0.21 -14.33 2 7 0 89 286.357 2 ↓

Analogs

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Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-amino-1-ethyl-pyrrol-2-yl)-(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) -0.35 1.12 -14.16 2 7 0 89 300.384 3 ↓

Analogs

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Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-amino-1-propyl-pyrrol-2-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) 0.15 1.89 -13.7 2 7 0 89 314.411 4 ↓

Analogs

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Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (4-amino-1-isopropyl-pyrrol-2-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) 0.01 1.64 -14 2 7 0 89 314.411 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) -0.32 1.31 -12.85 3 7 0 92 252.274 2 ↓
Mid Mid (pH 6-8) -0.76 0.15 -56.42 3 7 1 90 253.282 2 ↓

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) -0.25 2.43 -10.55 2 7 0 81 266.301 2 ↓

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) 0.13 3.34 -10.35 2 7 0 81 280.328 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) 0.63 4.12 -9.97 2 7 0 81 294.355 4 ↓

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) 0.49 3.88 -10.22 2 7 0 81 294.355 3 ↓

Analogs

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Popular Name: 4-(4-amino-1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide 4-(4-amino-1H-pyrrole-2-carbonyl…

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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) -1.41 -3.59 -15.12 5 8 0 126 273.318 2 ↓
Hi High (pH 8-9.5) -1.41 -3.11 -42.49 4 8 -1 123 272.31 2 ↓
Mid Mid (pH 6-8) -1.85 -4.71 -60.14 5 8 1 124 274.326 2 ↓

Analogs

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Popular Name: 4-(4-amino-1-methyl-pyrrole-2-carbonyl)piperazine-1-sulfonamide 4-(4-amino-1-methyl-pyrrole-2-ca…

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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) -1.34 -2.43 -14.01 4 8 0 115 287.345 2 ↓
Hi High (pH 8-9.5) -1.34 -1.94 -42.48 3 8 -1 112 286.337 2 ↓

Analogs

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Popular Name: 4-(4-amino-1-ethyl-pyrrole-2-carbonyl)piperazine-1-sulfonamide 4-(4-amino-1-ethyl-pyrrole-2-car…

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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) -0.96 -1.52 -13.85 4 8 0 115 301.372 3 ↓
Hi High (pH 8-9.5) -0.96 -1.03 -42.58 3 8 -1 112 300.364 3 ↓

Analogs

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Popular Name: 4-(4-amino-1-propyl-pyrrole-2-carbonyl)piperazine-1-sulfonamide 4-(4-amino-1-propyl-pyrrole-2-ca…

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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) -0.46 -0.74 -13.41 4 8 0 115 315.399 4 ↓
Hi High (pH 8-9.5) -0.46 -0.25 -42.35 3 8 -1 112 314.391 4 ↓

Analogs

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Popular Name: 4-(4-amino-1-isopropyl-pyrrole-2-carbonyl)piperazine-1-sulfonamide 4-(4-amino-1-isopropyl-pyrrole-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) -0.60 -0.99 -13.68 4 8 0 115 315.399 3 ↓
Hi High (pH 8-9.5) -0.60 -0.5 -42.54 3 8 -1 112 314.391 3 ↓

Analogs

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Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (4-amino-1-isopropyl-pyrrol-2-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) 0.01 0.11 -9.32 3 6 0 75 280.372 4 ↓
Lo Low (pH 4.5-6) 0.01 2.41 -40.49 4 6 1 76 281.38 4 ↓

Analogs

35118743
35118743

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Popular Name: (4-amino-1H-pyrrol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (4-amino-1H-pyrrol-2-yl)-[4-(2-h…

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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) -0.80 -2.43 -11.16 4 6 0 86 238.291 3 ↓
Mid Mid (pH 6-8) -1.24 -3.6 -53.99 4 6 1 84 239.299 3 ↓
Lo Low (pH 4.5-6) -1.24 -1.3 -95.41 5 6 2 85 240.307 3 ↓

Analogs

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Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (4-amino-1-ethyl-pyrrol-2-yl)-[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 -0.43 -9.54 3 6 0 75 266.345 4 ↓
Lo Low (pH 4.5-6) -0.36 1.86 -40.47 4 6 1 76 267.353 4 ↓

Analogs

35118446
35118446

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (4-amino-1-methyl-pyrrol-2-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) -0.73 -1.32 -9.59 3 6 0 75 252.318 3 ↓
Lo Low (pH 4.5-6) -0.73 0.97 -40.99 4 6 1 76 253.326 3 ↓

Analogs

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Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (4-amino-1-propyl-pyrrol-2-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) 0.15 0.34 -9.12 3 6 0 75 280.372 5 ↓
Lo Low (pH 4.5-6) 0.15 2.63 -40.19 4 6 1 76 281.38 5 ↓

Analogs

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Popular Name: (4-amino-1-isopropyl-pyrrol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (4-amino-1-isopropyl-pyrrol-2-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) 1.31 6.14 -39.38 3 5 1 56 279.408 3 ↓
Mid Mid (pH 6-8) 1.31 3.99 -7.45 2 5 0 55 278.4 3 ↓

Analogs

45662043
45662043

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Popular Name: (4-amino-1H-pyrrol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (4-amino-1H-pyrrol-2-yl)-(4-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) 0.51 3.63 -43.58 4 5 1 67 237.327 2 ↓
Mid Mid (pH 6-8) 0.51 1.48 -9.47 3 5 0 65 236.319 2 ↓
Mid Mid (pH 6-8) 0.06 2.43 -94.74 4 5 2 65 238.335 2 ↓

Analogs

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Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (4-amino-1-ethyl-pyrrol-2-yl)-(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) 0.95 5.6 -39.33 3 5 1 56 265.381 3 ↓
Mid Mid (pH 6-8) 0.95 3.45 -7.56 2 5 0 55 264.373 3 ↓

Analogs

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (4-amino-1-methyl-pyrrol-2-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 4.71 -39.85 3 5 1 56 251.354 2 ↓
Mid Mid (pH 6-8) 0.57 2.56 -7.76 2 5 0 55 250.346 2 ↓

Analogs

45662064
45662064

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Popular Name: (4-amino-1-propyl-pyrrol-2-yl)-(4-isopropylpiperazin-1-yl)methanone (4-amino-1-propyl-pyrrol-2-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) 1.45 6.37 -39.04 3 5 1 56 279.408 4 ↓
Mid Mid (pH 6-8) 1.45 4.23 -7.34 2 5 0 55 278.4 4 ↓

Analogs

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Popular Name: 1-[5-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone 1-[5-[4-(2,2-difluoroethyl)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) 0.82 3.93 -20.44 1 5 0 56 285.294 4 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 1.96 7.83 -16.61 1 7 0 83 363.458 5 ↓

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) 2.40 5.35 -15.13 2 8 0 95 392.5 9 ↓

Analogs

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Popular Name: 2-[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-butyl-acetamide 2-[4-(4-bromo-1H-pyrrole-2-carbo…

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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 3.81 -12.56 2 6 0 68 371.279 6 ↓

Analogs

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Popular Name: (4-chloro-1H-pyrrol-2-yl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-chloro-1H-pyrrol-2-yl)-[(2S,6…

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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) 1.09 3.37 -50.77 3 4 1 53 242.73 1 ↓
Mid Mid (pH 6-8) 1.09 2.05 -7.23 2 4 0 48 241.722 1 ↓

Analogs

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Popular Name: (4-chloro-1H-pyrrol-2-yl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (4-chloro-1H-pyrrol-2-yl)-[(2S,6…

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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) 1.09 4.17 -55.55 3 4 1 53 242.73 1 ↓
Mid Mid (pH 6-8) 1.09 2.85 -8.89 2 4 0 48 241.722 1 ↓

Analogs

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Popular Name: (4-chloro-1H-pyrrol-2-yl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-chloro-1H-pyrrol-2-yl)-[(2R,6…

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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) 1.09 4.29 -52.71 3 4 1 53 242.73 1 ↓
Mid Mid (pH 6-8) 1.09 2.93 -8.93 2 4 0 48 241.722 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) 0.49 2.85 -49.11 3 4 1 53 208.285 1 ↓
Mid Mid (pH 6-8) 0.49 1.53 -7.35 2 4 0 48 207.277 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) 0.49 3.65 -53.9 3 4 1 53 208.285 1 ↓
Mid Mid (pH 6-8) 0.49 2.34 -9.18 2 4 0 48 207.277 1 ↓

Analogs

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Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) 0.49 3.77 -51.29 3 4 1 53 208.285 1 ↓
Mid Mid (pH 6-8) 0.49 2.41 -9.32 2 4 0 48 207.277 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) 0.55 4.67 -48.7 2 4 1 42 222.312 1 ↓
Mid Mid (pH 6-8) 0.55 3.33 -7.56 1 4 0 37 221.304 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) 0.55 4.58 -51.91 2 4 1 42 222.312 1 ↓
Mid Mid (pH 6-8) 0.55 3.45 -7.39 1 4 0 37 221.304 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) 0.55 4.76 -47.13 2 4 1 42 222.312 1 ↓
Mid Mid (pH 6-8) 0.55 3.4 -8.43 1 4 0 37 221.304 1 ↓

Analogs

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Popular Name: (4-bromo-1H-pyrrol-2-yl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-bromo-1H-pyrrol-2-yl)-[(2S,6R…

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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 3.48 -50.67 3 4 1 53 287.181 1 ↓
Mid Mid (pH 6-8) 1.22 2.16 -7.19 2 4 0 48 286.173 1 ↓

Analogs

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Popular Name: (4-bromo-1H-pyrrol-2-yl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (4-bromo-1H-pyrrol-2-yl)-[(2S,6S…

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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 4.28 -55.47 3 4 1 53 287.181 1 ↓
Mid Mid (pH 6-8) 1.22 2.97 -8.82 2 4 0 48 286.173 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-1H-pyrrol-2-yl)-[(2R,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-bromo-1H-pyrrol-2-yl)-[(2R,6R…

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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 4.4 -52.62 3 4 1 53 287.181 1 ↓
Mid Mid (pH 6-8) 1.22 3.03 -8.91 2 4 0 48 286.173 1 ↓

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) 1.16 4.57 -9.9 1 6 0 66 293.367 4 ↓
Mid Mid (pH 6-8) 1.16 6.92 -47.12 2 6 1 67 294.375 4 ↓

Analogs

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Popular Name: (4-bromo-1-ethyl-pyrrol-2-yl)-[(2S,6R)-2,6-dimethylpiperazin-1-yl]methanone (4-bromo-1-ethyl-pyrrol-2-yl)-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 6.08 -50.83 2 4 1 42 315.235 2 ↓
Mid Mid (pH 6-8) 1.67 4.77 -6.89 1 4 0 37 314.227 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromo-1-ethyl-pyrrol-2-yl)-[(2S,6S)-2,6-dimethylpiperazin-1-yl]methanone (4-bromo-1-ethyl-pyrrol-2-yl)-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.67 6.26 -46.28 2 4 1 42 315.235 2 ↓
Mid Mid (pH 6-8) 1.67 5.06 -5.53 1 4 0 37 314.227 2 ↓

Parameters Provided:

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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 = 14176 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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