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Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 4.47 7.42 -9 1 3 0 49 317.483 7 ↓
Lo Low (pH 4.5-6) 4.47 8.61 -44.55 2 3 1 53 318.491 7 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 4.47 7.37 -8.61 1 3 0 49 317.483 7 ↓
Lo Low (pH 4.5-6) 4.47 8.38 -42.41 2 3 1 53 318.491 7 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 3.59 5.73 -10.55 1 3 0 49 289.429 5 ↓
Lo Low (pH 4.5-6) 3.59 6.92 -47.62 2 3 1 53 290.437 5 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 3.59 5.91 -9.65 1 3 0 49 289.429 5 ↓
Lo Low (pH 4.5-6) 3.59 6.82 -44.86 2 3 1 53 290.437 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-propanenitrile (2S)-2-amino-3-(1,3-benzothiazol…

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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) 3.22 5.6 -12.74 2 3 0 63 275.402 4 ↓
Lo Low (pH 4.5-6) 3.22 5.86 -53.76 3 3 1 64 276.41 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-propanenitrile (2R)-2-amino-3-(1,3-benzothiazol…

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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) 3.22 5.56 -12.15 2 3 0 63 275.402 4 ↓
Lo Low (pH 4.5-6) 3.22 5.83 -54.32 3 3 1 64 276.41 4 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 3.97 6.66 -9.19 1 3 0 49 303.456 6 ↓
Lo Low (pH 4.5-6) 3.97 7.84 -43.9 2 3 1 53 304.464 6 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 3.97 6.61 -8.67 1 3 0 49 303.456 6 ↓
Lo Low (pH 4.5-6) 3.97 7.62 -41.85 2 3 1 53 304.464 6 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 4.26 7.2 -8.38 1 3 0 49 317.483 6 ↓
Lo Low (pH 4.5-6) 4.26 8.14 -42.92 2 3 1 53 318.491 6 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 4.26 7.25 -7.89 1 3 0 49 317.483 6 ↓
Lo Low (pH 4.5-6) 4.26 8.17 -40.43 2 3 1 53 318.491 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) 3.67 6.53 -9.69 1 4 0 51 322.455 7 ↓
Mid Mid (pH 6-8) 3.67 7.83 -40.64 2 4 1 56 323.463 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) 3.67 7.3 -9.79 1 4 0 51 322.455 7 ↓
Mid Mid (pH 6-8) 3.67 7.8 -41.85 2 4 1 56 323.463 7 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoic (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 1.07 7.61 -35.89 2 4 0 70 308.428 6 ↓
Hi High (pH 8-9.5) 1.07 6.05 -47.42 1 4 -1 65 307.42 6 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoic (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 1.07 7.56 -36.04 2 4 0 70 308.428 6 ↓
Hi High (pH 8-9.5) 1.07 6.3 -49.67 1 4 -1 65 307.42 6 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 2.54 3.8 -46.19 4 4 1 73 308.452 6 ↓
Mid Mid (pH 6-8) 2.54 2.67 -10.5 3 4 0 68 307.444 6 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(methylamino)propanamide (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 2.54 4.15 -45.96 4 4 1 73 308.452 6 ↓
Mid Mid (pH 6-8) 2.54 3.01 -10.39 3 4 0 68 307.444 6 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanamide (2S)-3-(1,3-benzothiazol-2-ylsul…

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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) 2.91 4.61 -43.27 4 4 1 73 322.479 7 ↓
Mid Mid (pH 6-8) 2.91 3.56 -10.12 3 4 0 68 321.471 7 ↓

Analogs

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Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanamide (2R)-3-(1,3-benzothiazol-2-ylsul…

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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) 2.91 4.97 -43.48 4 4 1 73 322.479 7 ↓
Mid Mid (pH 6-8) 2.91 3.9 -9.45 3 4 0 68 321.471 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) 3.29 6.23 -9.81 2 4 0 65 308.428 6 ↓
Lo Low (pH 4.5-6) 3.29 6.44 -45.83 3 4 1 67 309.436 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) 3.29 6.13 -9.75 2 4 0 65 308.428 6 ↓
Lo Low (pH 4.5-6) 3.29 6.41 -46.24 3 4 1 67 309.436 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-propanoic (2R)-2-amino-3-(1,3-benzothiazol…

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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) 0.70 6.35 -40.99 3 4 0 81 294.401 5 ↓
Hi High (pH 8-9.5) 0.70 6.1 -51.64 2 4 -1 79 293.393 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-propanoic (2S)-2-amino-3-(1,3-benzothiazol…

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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) 0.70 6.36 -40.5 3 4 0 81 294.401 5 ↓
Hi High (pH 8-9.5) 0.70 6.14 -51.63 2 4 -1 79 293.393 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-propanamide (2R)-2-amino-3-(1,3-benzothiazol…

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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) 2.16 2.7 -53.4 5 4 1 84 294.425 5 ↓
Mid Mid (pH 6-8) 2.16 2.47 -12.14 4 4 0 82 293.417 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-propanamide (2S)-2-amino-3-(1,3-benzothiazol…

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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) 2.16 2.64 -54.15 5 4 1 84 294.425 5 ↓
Mid Mid (pH 6-8) 2.16 2.39 -14.54 4 4 0 82 293.417 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) 3.67 7.09 -9.53 2 4 0 65 322.455 7 ↓
Mid Mid (pH 6-8) 3.67 7.37 -45.2 3 4 1 67 323.463 7 ↓

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) 3.67 7.11 -9.59 2 4 0 65 322.455 7 ↓
Mid Mid (pH 6-8) 3.67 7.33 -45.53 3 4 1 67 323.463 7 ↓

Analogs

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Popular Name: (2S)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-(1,3-benzothiazol-2-ylsul…

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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 8.22 -32.73 2 4 0 70 322.455 7 ↓
Hi High (pH 8-9.5) 1.45 7.73 -52.37 1 4 -1 65 321.447 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzothiazol-2-ylsulfanyl)-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-(1,3-benzothiazol-2-ylsul…

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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 8.39 -34.96 2 4 0 70 322.455 7 ↓
Hi High (pH 8-9.5) 1.45 7.44 -48.63 1 4 -1 65 321.447 7 ↓

Parameters Provided:

ring.id = 272264
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 272264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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