UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.17 7.4 -16.27 1 6 0 72 389.521 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.17 7.4 -16.23 1 6 0 72 389.521 7 ↓

Analogs

16588721
16588721

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Popular Name: N-(allylcarbamoyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide N-(allylcarbamoyl)-2-[(2R)-2-(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) 2.40 4.85 -26.21 2 6 0 74 344.44 5 ↓
Mid Mid (pH 6-8) 2.40 6.92 -51.04 3 6 1 76 345.448 5 ↓

Analogs

16588720
16588720

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Popular Name: N-(allylcarbamoyl)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide N-(allylcarbamoyl)-2-[(2S)-2-(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) 2.40 4.86 -25.11 2 6 0 74 344.44 5 ↓
Mid Mid (pH 6-8) 2.40 7.03 -49.4 3 6 1 76 345.448 5 ↓

Analogs

16588733
16588733

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Popular Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(isobutylcarbamoyl)acetamide 2-[(2R)-2-(1,3-benzothiazol-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) 2.87 5.82 -26.29 2 6 0 74 360.483 5 ↓

Analogs

16588732
16588732

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Popular Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(isobutylcarbamoyl)acetamide 2-[(2S)-2-(1,3-benzothiazol-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) 2.87 5.83 -25.18 2 6 0 74 360.483 5 ↓

Analogs

16588737
16588737

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Popular Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxyethylcarbamoyl)acetamide 2-[(2R)-2-(1,3-benzothiazol-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) 1.74 3.38 -26.57 2 7 0 84 362.455 6 ↓

Analogs

16588736
16588736

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Popular Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methoxyethylcarbamoyl)acetamide 2-[(2S)-2-(1,3-benzothiazol-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) 1.74 3.38 -25.78 2 7 0 84 362.455 6 ↓

Analogs

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Popular Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(isopropylcarbamoyl)acetamide 2-[(2R)-2-(1,3-benzothiazol-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) 2.42 5.1 -26.8 2 6 0 74 346.456 4 ↓
Mid Mid (pH 6-8) 2.42 7.18 -51.19 3 6 1 76 347.464 4 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(isopropylcarbamoyl)acetamide 2-[(2S)-2-(1,3-benzothiazol-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) 2.42 5.12 -25.66 2 6 0 74 346.456 4 ↓
Mid Mid (pH 6-8) 2.42 7.29 -49.46 3 6 1 76 347.464 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(ethylcarbamoyl)acetamide 2-[(2R)-2-(1,3-benzothiazol-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) 2.13 4.3 -26.74 2 6 0 74 332.429 4 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(ethylcarbamoyl)acetamide 2-[(2S)-2-(1,3-benzothiazol-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) 2.13 4.31 -25.62 2 6 0 74 332.429 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide 2-[(2R)-2-(1,3-benzothiazol-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) 2.63 5.07 -26.63 2 6 0 74 346.456 5 ↓
Mid Mid (pH 6-8) 2.63 7.14 -51.52 3 6 1 76 347.464 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide 2-[(2S)-2-(1,3-benzothiazol-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) 2.63 5.08 -25.51 2 6 0 74 346.456 5 ↓
Mid Mid (pH 6-8) 2.63 7.25 -49.75 3 6 1 76 347.464 5 ↓

Analogs

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Popular Name: 4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-propyl-butanamide 4-[(2R)-2-(1,3-benzothiazol-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) 2.34 6.79 -14.53 1 5 0 62 345.468 6 ↓

Analogs

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Popular Name: 4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxo-N-propyl-butanamide 4-[(2S)-2-(1,3-benzothiazol-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) 2.34 6.79 -14.52 1 5 0 62 345.468 6 ↓

Analogs

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Popular Name: N,N-diallyl-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetamide N,N-diallyl-2-[(2R)-2-(1,3-benzo…

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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) 3.13 10.37 -37.95 1 4 1 38 342.488 7 ↓
Mid Mid (pH 6-8) 3.13 8.28 -15.69 0 4 0 36 341.48 7 ↓

Analogs

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Popular Name: 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-ethyl-N-(2-methylallyl)acetamide 2-[(2R)-2-(1,3-benzothiazol-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) 3.41 10.38 -37.26 1 4 1 38 344.504 6 ↓
Mid Mid (pH 6-8) 3.41 8.35 -15.79 0 4 0 36 343.496 6 ↓

Analogs

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Popular Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-ethyl-N-(2-methylallyl)acetamide 2-[(2S)-2-(1,3-benzothiazol-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) 3.41 10.49 -29.25 1 4 1 38 344.504 6 ↓
Mid Mid (pH 6-8) 3.41 8.48 -9.26 0 4 0 36 343.496 6 ↓

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) 1.73 4.77 -11.83 1 6 0 72 347.44 7 ↓
Mid Mid (pH 6-8) 1.73 6.95 -38.85 2 6 1 73 348.448 7 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 4.77 -12.2 1 6 0 72 347.44 7 ↓
Mid Mid (pH 6-8) 1.73 7.06 -39.21 2 6 1 73 348.448 7 ↓

Analogs

32217608
32217608
32217611
32217611

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Popular Name: 2-[(2R)-1-propylsulfonylpyrrolidin-2-yl]-1,3-benzothiazole 2-[(2R)-1-propylsulfonylpyrrolid…

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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) 2.75 5.28 -18.42 0 4 0 50 310.444 4 ↓

Analogs

32217608
32217608
32217611
32217611

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Popular Name: 2-[(2S)-1-propylsulfonylpyrrolidin-2-yl]-1,3-benzothiazole 2-[(2S)-1-propylsulfonylpyrrolid…

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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) 2.75 5.48 -10.63 0 4 0 50 310.444 4 ↓

Analogs

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Popular Name: 2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3-benzothiazole 2-[(2S,4S)-4-methoxypyrrolidin-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) 2.37 4.51 -40.73 2 3 1 39 249.359 2 ↓
Mid Mid (pH 6-8) 2.37 3.28 -8.28 1 3 0 34 248.351 2 ↓

Analogs

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Popular Name: 2-[(2R,4S)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3-benzothiazole 2-[(2R,4S)-4-methoxypyrrolidin-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) 2.37 4.55 -39.88 2 3 1 39 249.359 2 ↓
Mid Mid (pH 6-8) 2.37 3.15 -7.76 1 3 0 34 248.351 2 ↓

Analogs

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Popular Name: 2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3-benzothiazole 2-[(2S,4R)-4-methoxypyrrolidin-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) 2.37 4.54 -39.88 2 3 1 39 249.359 2 ↓
Mid Mid (pH 6-8) 2.37 3.22 -7.07 1 3 0 34 248.351 2 ↓

Analogs

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Popular Name: 2-[(2R,4R)-4-methoxypyrrolidin-2-yl]-5-methyl-1,3-benzothiazole 2-[(2R,4R)-4-methoxypyrrolidin-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) 2.37 4.58 -39.88 2 3 1 39 249.359 2 ↓
Mid Mid (pH 6-8) 2.37 3.24 -6.98 1 3 0 34 248.351 2 ↓

Analogs

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Popular Name: 5-methyl-2-[(2S)-pyrrolidin-2-yl]-1,3-benzothiazole 5-methyl-2-[(2S)-pyrrolidin-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) 2.67 5.54 -38.55 2 2 1 29 219.333 1 ↓
Hi High (pH 8-9.5) 2.67 4.31 -7.17 1 2 0 25 218.325 1 ↓

Analogs

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Popular Name: 5-methyl-2-[(2R)-pyrrolidin-2-yl]-1,3-benzothiazole 5-methyl-2-[(2R)-pyrrolidin-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) 2.67 5.59 -38.15 2 2 1 29 219.333 1 ↓
Hi High (pH 8-9.5) 2.67 4.25 -6.68 1 2 0 25 218.325 1 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2R,4R)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-fluoro-2-[(2R,4R)-4-methoxypyr…

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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) 2.09 4.09 -40.64 2 3 1 39 253.322 2 ↓
Mid Mid (pH 6-8) 2.09 2.72 -7.26 1 3 0 34 252.314 2 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-fluoro-2-[(2R,4S)-4-methoxypyr…

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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) 2.09 4.04 -39.54 2 3 1 39 253.322 2 ↓
Mid Mid (pH 6-8) 2.09 2.64 -5.29 1 3 0 34 252.314 2 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-fluoro-2-[(2S,4R)-4-methoxypyr…

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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) 2.09 4.03 -38.66 2 3 1 39 253.322 2 ↓
Mid Mid (pH 6-8) 2.09 2.55 -6.67 1 3 0 34 252.314 2 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-fluoro-2-[(2S,4S)-4-methoxypyr…

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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) 2.09 4.11 -40.8 2 3 1 39 253.322 2 ↓
Mid Mid (pH 6-8) 2.09 2.68 -9.65 1 3 0 34 252.314 2 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzothiazole 5-fluoro-2-[(2S)-pyrrolidin-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) 2.39 4.95 -40.98 2 2 1 29 223.296 1 ↓
Hi High (pH 8-9.5) 2.39 3.72 -6.2 1 2 0 25 222.288 1 ↓

Analogs

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Popular Name: 5-fluoro-2-[(2R)-pyrrolidin-2-yl]-1,3-benzothiazole 5-fluoro-2-[(2R)-pyrrolidin-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) 2.39 5 -40.64 2 2 1 29 223.296 1 ↓
Hi High (pH 8-9.5) 2.39 3.66 -6.04 1 2 0 25 222.288 1 ↓

Analogs

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Popular Name: 5-bromo-2-[(2R,4R)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-bromo-2-[(2R,4R)-4-methoxypyrr…

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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) 2.73 4.62 -39.97 2 3 1 39 314.228 2 ↓
Mid Mid (pH 6-8) 2.73 3.25 -6.51 1 3 0 34 313.22 2 ↓

Analogs

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Popular Name: 5-bromo-2-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-bromo-2-[(2R,4S)-4-methoxypyrr…

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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) 2.73 4.57 -38.96 2 3 1 39 314.228 2 ↓
Mid Mid (pH 6-8) 2.73 3.17 -4.63 1 3 0 34 313.22 2 ↓

Analogs

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Popular Name: 5-bromo-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-bromo-2-[(2S,4R)-4-methoxypyrr…

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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) 2.73 4.56 -38.01 2 3 1 39 314.228 2 ↓
Mid Mid (pH 6-8) 2.73 3.09 -5.98 1 3 0 34 313.22 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 5-bromo-2-[(2S,4S)-4-methoxypyrr…

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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) 2.73 4.64 -40.12 2 3 1 39 314.228 2 ↓
Mid Mid (pH 6-8) 2.73 3.21 -8.83 1 3 0 34 313.22 2 ↓

Analogs

44625560
44625560
44625563
44625563

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Popular Name: 5-bromo-2-[(2S)-pyrrolidin-2-yl]-1,3-benzothiazole 5-bromo-2-[(2S)-pyrrolidin-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) 3.03 5.48 -40.2 2 2 1 29 284.202 1 ↓
Hi High (pH 8-9.5) 3.03 4.25 -5.58 1 2 0 25 283.194 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(2R)-pyrrolidin-2-yl]-1,3-benzothiazole 5-bromo-2-[(2R)-pyrrolidin-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) 3.03 5.53 -39.84 2 2 1 29 284.202 1 ↓
Hi High (pH 8-9.5) 3.03 4.19 -5.39 1 2 0 25 283.194 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(2R,4R)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 7-chloro-2-[(2R,4R)-4-methoxypyr…

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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) 2.58 4.52 -39.54 2 3 1 39 269.777 2 ↓
Mid Mid (pH 6-8) 2.58 3.15 -6.79 1 3 0 34 268.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 7-chloro-2-[(2R,4S)-4-methoxypyr…

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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) 2.58 4.48 -38.93 2 3 1 39 269.777 2 ↓
Mid Mid (pH 6-8) 2.58 3.08 -5.51 1 3 0 34 268.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 7-chloro-2-[(2S,4R)-4-methoxypyr…

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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) 2.58 4.46 -38.22 2 3 1 39 269.777 2 ↓
Mid Mid (pH 6-8) 2.58 2.99 -6.51 1 3 0 34 268.769 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1,3-benzothiazole 7-chloro-2-[(2S,4S)-4-methoxypyr…

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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) 2.58 4.54 -39.76 2 3 1 39 269.777 2 ↓
Mid Mid (pH 6-8) 2.58 3.11 -8.83 1 3 0 34 268.769 2 ↓

Analogs

44625572
44625572
44625574
44625574

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(2S)-pyrrolidin-2-yl]-1,3-benzothiazole 7-chloro-2-[(2S)-pyrrolidin-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) 2.88 5.43 -37.68 2 2 1 29 239.751 1 ↓
Hi High (pH 8-9.5) 2.88 4.12 -7.16 1 2 0 25 238.743 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2-[(2R)-pyrrolidin-2-yl]-1,3-benzothiazole 7-chloro-2-[(2R)-pyrrolidin-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) 2.88 5.54 -37.21 2 2 1 29 239.751 1 ↓
Hi High (pH 8-9.5) 2.88 4.19 -5.24 1 2 0 25 238.743 1 ↓

Parameters Provided:

ring.id = 67161
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 = 67161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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