UCSF
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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) 2.04 8.22 -39.71 2 5 1 60 291.371 7 ↓
Hi High (pH 8-9.5) 2.04 6.34 -11.28 1 5 0 59 290.363 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) 2.04 8.24 -40.45 2 5 1 60 291.371 7 ↓
Hi High (pH 8-9.5) 2.04 6.36 -11.29 1 5 0 59 290.363 7 ↓

Analogs

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Popular Name: N-(2-carbamothioylphenyl)-3-pyrrolidin-1-yl-propanamide N-(2-carbamothioylphenyl)-3-pyrr…

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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) 1.57 6.28 -40.68 4 4 1 60 278.401 5 ↓

Analogs

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Popular Name: N-(3-carbamothioylphenyl)-3-pyrrolidin-1-yl-propanamide N-(3-carbamothioylphenyl)-3-pyrr…

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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) 1.60 5.77 -56.3 4 4 1 60 278.401 5 ↓

Analogs

22151946
22151946

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Popular Name: N-(4-amino-2,6-dichloro-phenyl)-3-pyrrolidin-1-yl-propanamide N-(4-amino-2,6-dichloro-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) 2.11 5.8 -41.43 4 4 1 60 303.213 4 ↓

Analogs

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Popular Name: (2R)-1-[3-(4-bromo-2-fluoro-anilino)-3-oxo-propyl]pyrrolidine-2-carboxamide (2R)-1-[3-(4-bromo-2-fluoro-anil…

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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) 2.00 4.19 -42.22 4 5 1 77 359.219 5 ↓
Hi High (pH 8-9.5) 2.00 2.11 -11.63 3 5 0 75 358.211 5 ↓

Analogs

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Popular Name: (2S)-1-[3-(4-bromo-2-fluoro-anilino)-3-oxo-propyl]pyrrolidine-2-carboxamide (2S)-1-[3-(4-bromo-2-fluoro-anil…

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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) 2.00 4.13 -41.19 4 5 1 77 359.219 5 ↓
Hi High (pH 8-9.5) 2.00 2.22 -10.99 3 5 0 75 358.211 5 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-3-pyrrolidin-1-yl-propanamide N-(4-methoxyphenyl)-3-pyrrolidin…

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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) 1.88 5.89 -42.73 2 4 1 43 249.334 5 ↓

Analogs

42165658
42165658
42165659
42165659

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Popular Name: N-(2-fluorophenyl)-3-pyrrolidin-1-yl-propanamide N-(2-fluorophenyl)-3-pyrrolidin-…

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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) 1.94 6.72 -39.02 2 3 1 34 237.298 4 ↓

Analogs

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Popular Name: (3S)-1-[3-(2-chloroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(2-chloroanilino)-3-ox…

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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) 2.04 8.29 -57.58 2 5 0 74 310.781 5 ↓

Analogs

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Popular Name: (3R)-1-[3-(2-chloroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(2-chloroanilino)-3-ox…

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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) 2.04 8.25 -52.39 2 5 0 74 310.781 5 ↓

Analogs

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Popular Name: (3S)-1-[3-(3-chloroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3-chloroanilino)-3-ox…

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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 8.17 -61.9 2 5 0 74 310.781 5 ↓

Analogs

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Popular Name: (3R)-1-[3-(3-chloroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3-chloroanilino)-3-ox…

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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 8.14 -56.61 2 5 0 74 310.781 5 ↓

Analogs

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Popular Name: (3S)-1-(3-anilino-3-oxo-propyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(3-anilino-3-oxo-propyl)-…

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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 7.65 -59.86 2 5 0 74 276.336 5 ↓

Analogs

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Popular Name: (3R)-1-(3-anilino-3-oxo-propyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(3-anilino-3-oxo-propyl)-…

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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 7.62 -54.52 2 5 0 74 276.336 5 ↓

Analogs

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Popular Name: (3S)-1-[3-(3-fluoroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(3-fluoroanilino)-3-ox…

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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) 1.55 7.72 -63.18 2 5 0 74 294.326 5 ↓

Analogs

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Popular Name: (3R)-1-[3-(3-fluoroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(3-fluoroanilino)-3-ox…

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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) 1.55 7.69 -57.81 2 5 0 74 294.326 5 ↓

Analogs

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Popular Name: (3S)-1-[3-(2-fluoroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[3-(2-fluoroanilino)-3-ox…

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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 7.76 -58.02 2 5 0 74 294.326 5 ↓

Analogs

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Popular Name: (3R)-1-[3-(2-fluoroanilino)-3-oxo-propyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[3-(2-fluoroanilino)-3-ox…

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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 7.72 -52.9 2 5 0 74 294.326 5 ↓

Analogs

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Popular Name: (3S)-1-(3-anilino-3-oxo-propyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(3-anilino-3-oxo-propyl)-…

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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 8.15 -48.56 2 5 0 74 290.363 6 ↓

Analogs

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Popular Name: (3R)-1-(3-anilino-3-oxo-propyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(3-anilino-3-oxo-propyl)-…

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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 8.11 -58.55 2 5 0 74 290.363 6 ↓

Analogs

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Popular Name: N-(3-amino-4-fluoro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-amino-4-fluoro-phenyl)-3-[(…

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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) 1.14 3.24 -40.64 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 3.3 -44.21 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 0.83 -8.89 3 5 0 62 294.374 5 ↓

Analogs

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Popular Name: N-(3-amino-4-fluoro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-amino-4-fluoro-phenyl)-3-[(…

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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) 1.14 3.3 -40.32 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 3.3 -45.05 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 0.91 -8.67 3 5 0 62 294.374 5 ↓

Analogs

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Popular Name: N-(4-amino-2-chloro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(4-amino-2-chloro-phenyl)-3-[(…

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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) 1.25 3.78 -37.87 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.25 3.83 -39.6 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.25 1.35 -6.77 3 5 0 62 310.829 5 ↓

Analogs

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Popular Name: N-(4-amino-2-chloro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(4-amino-2-chloro-phenyl)-3-[(…

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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) 1.25 3.84 -37.78 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.25 3.83 -40.41 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.25 1.46 -6.86 3 5 0 62 310.829 5 ↓

Analogs

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Popular Name: N-(2-aminophenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-aminophenyl)-3-[(3R)-3-(dim…

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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) 1.00 3.44 -40.01 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 1.00 3.51 -42.27 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 1.00 1.03 -9.02 3 5 0 62 276.384 5 ↓

Analogs

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Popular Name: N-(2-aminophenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-aminophenyl)-3-[(3S)-3-(dim…

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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) 1.00 3.5 -39.75 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 1.00 3.49 -43.29 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 1.00 1.11 -8.8 3 5 0 62 276.384 5 ↓

Analogs

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Popular Name: N-(3-amino-4-chloro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-amino-4-chloro-phenyl)-3-[(…

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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) 1.66 3.74 -39.87 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 3.8 -43.18 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 1.33 -8.23 3 5 0 62 310.829 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-amino-4-chloro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-amino-4-chloro-phenyl)-3-[(…

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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) 1.66 3.8 -39.53 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 3.79 -44.05 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 1.42 -8.01 3 5 0 62 310.829 5 ↓

Analogs

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Popular Name: N-(5-amino-2-fluoro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(5-amino-2-fluoro-phenyl)-3-[(…

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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 3.26 -38.72 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 0.73 3.33 -40.88 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 0.73 0.85 -7.38 3 5 0 62 294.374 5 ↓

Analogs

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Popular Name: N-(5-amino-2-fluoro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(5-amino-2-fluoro-phenyl)-3-[(…

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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 3.31 -38.7 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 0.73 3.3 -41.51 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 0.73 0.93 -7.51 3 5 0 62 294.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-5-chloro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-amino-5-chloro-phenyl)-3-[(…

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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) 1.66 3.95 -41.07 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 4.03 -44.02 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 1.55 -10.12 3 5 0 62 310.829 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-amino-5-chloro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-amino-5-chloro-phenyl)-3-[(…

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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) 1.66 4.01 -40.85 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 4 -45.08 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 1.62 -9.97 3 5 0 62 310.829 5 ↓

Analogs

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Popular Name: N-(4-aminophenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(4-aminophenyl)-3-[(3R)-3-(dim…

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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) 0.64 3.15 -39.75 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.64 3.22 -41.42 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.64 0.74 -9.02 3 5 0 62 276.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-aminophenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(4-aminophenyl)-3-[(3S)-3-(dim…

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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) 0.64 3.21 -39.38 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.64 3.2 -42.34 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.64 0.83 -8.78 3 5 0 62 276.384 5 ↓

Analogs

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Popular Name: N-(2-amino-4-fluoro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-amino-4-fluoro-phenyl)-3-[(…

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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) 1.14 3.5 -40.91 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 1.1 -9.07 3 5 0 62 294.374 5 ↓
Hi High (pH 8-9.5) 1.14 3.58 -44.75 4 5 1 63 295.382 5 ↓

Analogs

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Popular Name: N-(2-amino-4-fluoro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-amino-4-fluoro-phenyl)-3-[(…

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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) 1.14 3.56 -40.7 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 3.55 -45.83 4 5 1 63 295.382 5 ↓
Hi High (pH 8-9.5) 1.14 1.18 -8.93 3 5 0 62 294.374 5 ↓

Analogs

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Popular Name: N-(3-aminophenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-aminophenyl)-3-[(3R)-3-(dim…

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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) 0.62 3.15 -39.78 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.62 3.22 -41.84 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.62 0.74 -8.82 3 5 0 62 276.384 5 ↓

Analogs

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Popular Name: N-(3-aminophenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-aminophenyl)-3-[(3S)-3-(dim…

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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) 0.62 3.21 -39.51 4 5 1 63 277.392 5 ↓
Hi High (pH 8-9.5) 0.62 0.82 -8.53 3 5 0 62 276.384 5 ↓
Hi High (pH 8-9.5) 0.62 3.2 -42.71 4 5 1 63 277.392 5 ↓

Analogs

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Popular Name: N-(2-amino-4-chloro-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-amino-4-chloro-phenyl)-3-[(…

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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) 1.66 3.95 -40.28 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 4.03 -43.87 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 1.55 -8.55 3 5 0 62 310.829 5 ↓

Analogs

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Popular Name: N-(2-amino-4-chloro-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(2-amino-4-chloro-phenyl)-3-[(…

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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) 1.66 4.01 -39.98 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 4.01 -44.96 4 5 1 63 311.837 5 ↓
Hi High (pH 8-9.5) 1.66 1.64 -8.4 3 5 0 62 310.829 5 ↓

Analogs

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Popular Name: N-(5-amino-2-methyl-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(5-amino-2-methyl-phenyl)-3-[(…

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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) 1.02 4.14 -42.01 4 5 1 63 291.419 5 ↓
Hi High (pH 8-9.5) 1.02 1.67 -8.58 3 5 0 62 290.411 5 ↓
Mid Mid (pH 6-8) 1.02 4.06 -39.79 4 5 1 63 291.419 5 ↓

Analogs

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Popular Name: N-(5-amino-2-methyl-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(5-amino-2-methyl-phenyl)-3-[(…

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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) 1.02 4.11 -42.92 4 5 1 63 291.419 5 ↓
Hi High (pH 8-9.5) 1.02 1.74 -8.67 3 5 0 62 290.411 5 ↓
Mid Mid (pH 6-8) 1.02 4.12 -39.63 4 5 1 63 291.419 5 ↓

Analogs

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Popular Name: N-(4-amino-2-methyl-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(4-amino-2-methyl-phenyl)-3-[(…

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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) 1.02 4.12 -41.76 4 5 1 63 291.419 5 ↓
Hi High (pH 8-9.5) 1.02 1.66 -8.97 3 5 0 62 290.411 5 ↓
Mid Mid (pH 6-8) 1.02 4.05 -39.95 4 5 1 63 291.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-amino-2-methyl-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(4-amino-2-methyl-phenyl)-3-[(…

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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) 1.02 4.1 -42.65 4 5 1 63 291.419 5 ↓
Hi High (pH 8-9.5) 1.02 1.73 -8.96 3 5 0 62 290.411 5 ↓
Mid Mid (pH 6-8) 1.02 4.11 -39.55 4 5 1 63 291.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-amino-2-methyl-phenyl)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-amino-2-methyl-phenyl)-3-[(…

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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) 1.40 4.24 -42.34 4 5 1 63 291.419 5 ↓
Hi High (pH 8-9.5) 1.40 1.77 -9.11 3 5 0 62 290.411 5 ↓
Mid Mid (pH 6-8) 1.40 4.16 -40.27 4 5 1 63 291.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-amino-2-methyl-phenyl)-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-(3-amino-2-methyl-phenyl)-3-[(…

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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) 1.40 4.21 -43.23 4 5 1 63 291.419 5 ↓
Hi High (pH 8-9.5) 1.40 1.85 -9.07 3 5 0 62 290.411 5 ↓
Mid Mid (pH 6-8) 1.40 4.22 -39.88 4 5 1 63 291.419 5 ↓

Analogs

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Popular Name: N-[2-(aminomethyl)phenyl]-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-[2-(aminomethyl)phenyl]-3-[(3R…

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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 3.53 -96.84 5 5 2 64 292.427 6 ↓
Hi High (pH 8-9.5) 0.70 0.84 -8.18 3 5 0 62 290.411 6 ↓
Hi High (pH 8-9.5) 0.70 3.58 -108.9 5 5 2 64 292.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(aminomethyl)phenyl]-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-[2-(aminomethyl)phenyl]-3-[(3S…

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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 3.59 -95.29 5 5 2 64 292.427 6 ↓
Hi High (pH 8-9.5) 0.70 3.58 -110.82 5 5 2 64 292.427 6 ↓
Hi High (pH 8-9.5) 0.70 1.21 -53.36 4 5 1 63 291.419 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(aminomethyl)phenyl]-3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propanamide N-[4-(aminomethyl)phenyl]-3-[(3R…

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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) 0.75 3.31 -87.24 5 5 2 64 292.427 6 ↓
Hi High (pH 8-9.5) 0.75 0.9 -48.92 4 5 1 63 291.419 6 ↓
Lo Low (pH 4.5-6) 0.75 5.8 -169.72 6 5 3 66 293.435 6 ↓

Parameters Provided:

ring.id = 9582
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 = 9582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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