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Analogs

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

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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) 3.83 4.98 -10.11 1 4 0 62 301.415 7 ↓
Lo Low (pH 4.5-6) 3.83 5.94 -46.7 2 4 1 66 302.423 7 ↓

Analogs

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

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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) 3.83 4.8 -9.54 1 4 0 62 301.415 7 ↓
Lo Low (pH 4.5-6) 3.83 5.81 -43.27 2 4 1 66 302.423 7 ↓

Analogs

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

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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) 2.95 3.15 -11.72 1 4 0 62 273.361 5 ↓
Lo Low (pH 4.5-6) 2.95 4.34 -48.59 2 4 1 66 274.369 5 ↓

Analogs

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

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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) 2.95 3.34 -10.86 1 4 0 62 273.361 5 ↓
Lo Low (pH 4.5-6) 2.95 4.25 -45.7 2 4 1 66 274.369 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-propanenitrile (2S)-2-amino-3-(1,3-benzoxazol-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) 2.57 2.95 -12.48 2 4 0 76 259.334 4 ↓
Lo Low (pH 4.5-6) 2.57 3.22 -54.13 3 4 1 77 260.342 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-propanenitrile (2R)-2-amino-3-(1,3-benzoxazol-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) 2.57 2.9 -13.21 2 4 0 76 259.334 4 ↓
Lo Low (pH 4.5-6) 2.57 3.18 -54.62 3 4 1 77 260.342 4 ↓

Analogs

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

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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) 3.32 4.22 -10.17 1 4 0 62 287.388 6 ↓
Lo Low (pH 4.5-6) 3.32 5.18 -45.98 2 4 1 66 288.396 6 ↓

Analogs

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

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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) 3.32 4.04 -9.62 1 4 0 62 287.388 6 ↓
Lo Low (pH 4.5-6) 3.32 5.05 -42.67 2 4 1 66 288.396 6 ↓

Analogs

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

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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) 3.62 4.68 -11.61 1 4 0 62 301.415 6 ↓
Lo Low (pH 4.5-6) 3.62 5.47 -45.08 2 4 1 66 302.423 6 ↓

Analogs

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

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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) 3.62 4.67 -8.9 1 4 0 62 301.415 6 ↓
Lo Low (pH 4.5-6) 3.62 5.6 -41.26 2 4 1 66 302.423 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) 3.03 3.94 -10.69 1 5 0 64 306.387 7 ↓
Mid Mid (pH 6-8) 3.03 5.26 -41.69 2 5 1 69 307.395 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) 3.03 4.72 -10.87 1 5 0 64 306.387 7 ↓
Mid Mid (pH 6-8) 3.03 5.23 -42.84 2 5 1 69 307.395 7 ↓

Analogs

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

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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) 0.43 5.04 -37.09 2 5 0 83 292.36 6 ↓
Hi High (pH 8-9.5) 0.43 3.47 -47.54 1 5 -1 78 291.352 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.43 4.98 -38.34 2 5 0 83 292.36 6 ↓
Hi High (pH 8-9.5) 0.43 4.05 -48.7 1 5 -1 78 291.352 6 ↓

Analogs

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

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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) 1.90 1.23 -47.09 4 5 1 86 292.384 6 ↓
Mid Mid (pH 6-8) 1.90 0.09 -11.5 3 5 0 81 291.376 6 ↓

Analogs

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

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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) 1.90 1.58 -46.9 4 5 1 86 292.384 6 ↓
Mid Mid (pH 6-8) 1.90 0.44 -11.48 3 5 0 81 291.376 6 ↓

Analogs

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

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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) 2.27 2.04 -44.18 4 5 1 86 306.411 7 ↓
Mid Mid (pH 6-8) 2.27 0.99 -11.21 3 5 0 81 305.403 7 ↓

Analogs

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

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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) 2.27 2.38 -44.05 4 5 1 86 306.411 7 ↓
Mid Mid (pH 6-8) 2.27 1.29 -11.02 3 5 0 81 305.403 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) 2.65 3.66 -10.96 2 5 0 78 292.36 6 ↓
Mid Mid (pH 6-8) 2.65 3.87 -46.86 3 5 1 80 293.368 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) 2.65 3.24 -10.65 2 5 0 78 292.36 6 ↓
Mid Mid (pH 6-8) 2.65 3.53 -46.76 3 5 1 80 293.368 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-propanoic (2R)-2-amino-3-(1,3-benzoxazol-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) 0.06 3.7 -41.64 3 5 0 94 278.333 5 ↓
Hi High (pH 8-9.5) 0.06 3.44 -52.03 2 5 -1 92 277.325 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-propanoic (2S)-2-amino-3-(1,3-benzoxazol-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) 0.06 3.68 -41.8 3 5 0 94 278.333 5 ↓
Hi High (pH 8-9.5) 0.06 3.51 -52.16 2 5 -1 92 277.325 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-propanamide (2R)-2-amino-3-(1,3-benzoxazol-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) 1.52 0.05 -53.93 5 5 1 97 278.357 5 ↓
Mid Mid (pH 6-8) 1.52 -0.18 -12.79 4 5 0 95 277.349 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)-2-cyclopropyl-propanamide (2S)-2-amino-3-(1,3-benzoxazol-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) 1.52 -0.35 -55.11 5 5 1 97 278.357 5 ↓
Mid Mid (pH 6-8) 1.52 -0.62 -15.28 4 5 0 95 277.349 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) 3.03 4.59 -10.63 2 5 0 78 306.387 7 ↓
Mid Mid (pH 6-8) 3.03 4.8 -46.18 3 5 1 80 307.395 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) 3.03 4.16 -10.44 2 5 0 78 306.387 7 ↓
Mid Mid (pH 6-8) 3.03 4.44 -46.1 3 5 1 80 307.395 7 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 5.52 -32.91 2 5 0 83 306.387 7 ↓
Hi High (pH 8-9.5) 0.81 4.34 -48.01 1 5 -1 78 305.379 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.81 5.82 -36.14 2 5 0 83 306.387 7 ↓
Hi High (pH 8-9.5) 0.81 4.86 -49.41 1 5 -1 78 305.379 7 ↓

Parameters Provided:

ring.id = 272422
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 = 272422 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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