UCSF
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Analogs

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Popular Name: (4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine (4E,5R)-5-(4-tert-butylphenyl)-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) 4.23 11.76 -43.23 0 6 -1 83 455.534 7 ↓
Lo Low (pH 4.5-6) 4.23 10.63 -20.63 1 6 0 80 456.542 7 ↓
Lo Low (pH 4.5-6) 4.23 11.07 -50.65 2 6 1 81 457.55 7 ↓

Analogs

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Popular Name: (4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine (4E,5S)-5-(4-tert-butylphenyl)-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) 4.23 11.81 -43.19 0 6 -1 83 455.534 7 ↓
Lo Low (pH 4.5-6) 4.23 10.68 -20.61 1 6 0 80 456.542 7 ↓
Lo Low (pH 4.5-6) 4.23 11.11 -50.62 2 6 1 81 457.55 7 ↓

Analogs

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Popular Name: (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidin (4E,5R)-5-(3,4-dimethoxyphenyl)-…

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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) 2.17 8.72 -44.55 0 8 -1 101 459.478 8 ↓
Lo Low (pH 4.5-6) 2.17 7.6 -24.73 1 8 0 98 460.486 8 ↓
Lo Low (pH 4.5-6) 2.17 8.03 -56.12 2 8 1 99 461.494 8 ↓

Analogs

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Popular Name: (4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidin (4E,5S)-5-(3,4-dimethoxyphenyl)-…

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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) 2.17 7.81 -44.01 0 8 -1 101 459.478 8 ↓
Lo Low (pH 4.5-6) 2.17 6.68 -19.35 1 8 0 98 460.486 8 ↓
Lo Low (pH 4.5-6) 2.17 7.12 -53.66 2 8 1 99 461.494 8 ↓

Analogs

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Popular Name: (4Z,5S)-5-(3-ethoxy-4-hydroxy-phenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrr (4Z,5S)-5-(3-ethoxy-4-hydroxy-ph…

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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) 2.24 7.2 -68.22 1 8 -1 112 459.478 8 ↓
Lo Low (pH 4.5-6) 2.24 5.9 -30.15 2 8 0 109 460.486 8 ↓

Analogs

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Popular Name: (4Z,5R)-5-(3-ethoxy-4-hydroxy-phenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrr (4Z,5R)-5-(3-ethoxy-4-hydroxy-ph…

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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) 2.24 7.23 -67.98 1 8 -1 112 459.478 8 ↓
Lo Low (pH 4.5-6) 2.24 5.94 -30.06 2 8 0 109 460.486 8 ↓

Analogs

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Popular Name: (4Z,5S)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3- (4Z,5S)-5-(4-ethylphenyl)-4-[hyd…

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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) 3.43 11.33 -60.21 0 6 -1 83 427.48 7 ↓
Lo Low (pH 4.5-6) 3.43 10.04 -21.81 1 6 0 80 428.488 7 ↓
Lo Low (pH 4.5-6) 3.43 10.47 -59.92 2 6 1 81 429.496 7 ↓

Analogs

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Popular Name: (4Z,5R)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3- (4Z,5R)-5-(4-ethylphenyl)-4-[hyd…

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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) 3.43 10.53 -61.86 0 6 -1 83 427.48 7 ↓
Lo Low (pH 4.5-6) 3.43 9.24 -23.15 1 6 0 80 428.488 7 ↓
Lo Low (pH 4.5-6) 3.43 9.69 -53.46 2 6 1 81 429.496 7 ↓

Analogs

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Popular Name: (4E,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrroli (4E,5R)-4-[hydroxy-(3-methoxyphe…

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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) 2.15 7.54 -42.15 0 9 -1 110 489.504 9 ↓
Lo Low (pH 4.5-6) 2.15 6.41 -20.41 1 9 0 107 490.512 9 ↓
Lo Low (pH 4.5-6) 2.15 6.85 -49.7 2 9 1 109 491.52 9 ↓

Analogs

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Popular Name: (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrroli (4E,5S)-4-[hydroxy-(3-methoxyphe…

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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) 2.15 8.64 -45.82 0 9 -1 110 489.504 9 ↓
Lo Low (pH 4.5-6) 2.15 7.51 -22.62 1 9 0 107 490.512 9 ↓
Lo Low (pH 4.5-6) 2.15 7.95 -56.26 2 9 1 109 491.52 9 ↓

Analogs

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Popular Name: (4Z,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(3-methoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5S)-4-[hydroxy-(3-methoxyphe…

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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) 2.55 9.15 -58.87 0 7 -1 92 429.452 7 ↓
Lo Low (pH 4.5-6) 2.55 7.86 -22.12 1 7 0 89 430.46 7 ↓
Lo Low (pH 4.5-6) 2.55 8.29 -59.56 2 7 1 90 431.468 7 ↓

Analogs

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Popular Name: (4Z,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(3-methoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5R)-4-[hydroxy-(3-methoxyphe…

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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) 2.55 9.15 -58.83 0 7 -1 92 429.452 7 ↓
Lo Low (pH 4.5-6) 2.55 7.85 -22.12 1 7 0 89 430.46 7 ↓
Lo Low (pH 4.5-6) 2.55 8.29 -59.57 2 7 1 90 431.468 7 ↓

Analogs

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Popular Name: (4Z,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-propoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5S)-4-[hydroxy-(3-methoxyphe…

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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) 3.46 10.93 -59.51 0 7 -1 92 457.506 9 ↓
Lo Low (pH 4.5-6) 3.46 9.64 -22.96 1 7 0 89 458.514 9 ↓
Lo Low (pH 4.5-6) 3.46 10.07 -61.53 2 7 1 90 459.522 9 ↓

Analogs

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Popular Name: (4Z,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-propoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5R)-4-[hydroxy-(3-methoxyphe…

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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) 3.46 10.13 -60.13 0 7 -1 92 457.506 9 ↓
Lo Low (pH 4.5-6) 3.46 8.84 -23.58 1 7 0 89 458.514 9 ↓
Lo Low (pH 4.5-6) 3.46 9.29 -54.92 2 7 1 90 459.522 9 ↓

Analogs

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Popular Name: (4Z,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4Z,5S)-5-(4-butoxyphenyl)-4-[hy…

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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) 4.01 11.71 -59.32 0 7 -1 92 471.533 10 ↓
Lo Low (pH 4.5-6) 4.01 10.41 -22.77 1 7 0 89 472.541 10 ↓
Lo Low (pH 4.5-6) 4.01 10.85 -61.43 2 7 1 90 473.549 10 ↓

Analogs

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Popular Name: (4Z,5R)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4Z,5R)-5-(4-butoxyphenyl)-4-[hy…

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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) 4.01 10.91 -59.98 0 7 -1 92 471.533 10 ↓
Lo Low (pH 4.5-6) 4.01 9.62 -23.49 1 7 0 89 472.541 10 ↓
Lo Low (pH 4.5-6) 4.01 10.06 -55.14 2 7 1 90 473.549 10 ↓

Analogs

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Popular Name: (4E,5R)-5-(4-allyloxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2 (4E,5R)-5-(4-allyloxyphenyl)-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) 3.22 10.26 -42.89 0 7 -1 92 455.49 9 ↓
Lo Low (pH 4.5-6) 3.22 9.13 -22.29 1 7 0 89 456.498 9 ↓
Lo Low (pH 4.5-6) 3.22 9.57 -53.01 2 7 1 90 457.506 9 ↓

Analogs

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Popular Name: (4E,5S)-5-(4-allyloxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2 (4E,5S)-5-(4-allyloxyphenyl)-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) 3.22 10.31 -42.91 0 7 -1 92 455.49 9 ↓
Lo Low (pH 4.5-6) 3.22 9.18 -22.26 1 7 0 89 456.498 9 ↓
Lo Low (pH 4.5-6) 3.22 9.62 -53.05 2 7 1 90 457.506 9 ↓

Analogs

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Popular Name: (4E,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-isopentyloxy-3-methoxy-phenyl)-1-(4-pyridylmethy (4E,5R)-4-[hydroxy-(3-methoxyphe…

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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) 3.82 10.85 -42.14 0 8 -1 101 515.586 11 ↓
Lo Low (pH 4.5-6) 3.82 9.72 -22.41 1 8 0 98 516.594 11 ↓
Lo Low (pH 4.5-6) 3.82 10.16 -57.48 2 8 1 99 517.602 11 ↓

Analogs

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Popular Name: (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-isopentyloxy-3-methoxy-phenyl)-1-(4-pyridylmethy (4E,5S)-4-[hydroxy-(3-methoxyphe…

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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) 3.82 10.81 -43.62 0 8 -1 101 515.586 11 ↓
Lo Low (pH 4.5-6) 3.82 9.68 -18.81 1 8 0 98 516.594 11 ↓
Lo Low (pH 4.5-6) 3.82 10.13 -54.56 2 8 1 99 517.602 11 ↓

Analogs

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Popular Name: (4Z,5S)-5-(4-butoxy-3-methoxy-phenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrr (4Z,5S)-5-(4-butoxy-3-methoxy-ph…

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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) 3.60 10.85 -57.66 0 8 -1 101 501.559 11 ↓
Lo Low (pH 4.5-6) 3.60 9.56 -21.65 1 8 0 98 502.567 11 ↓
Lo Low (pH 4.5-6) 3.60 10.01 -50.08 2 8 1 99 503.575 11 ↓

Analogs

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Popular Name: (4Z,5R)-5-(4-butoxy-3-methoxy-phenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrr (4Z,5R)-5-(4-butoxy-3-methoxy-ph…

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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) 3.60 10.92 -62.53 0 8 -1 101 501.559 11 ↓
Lo Low (pH 4.5-6) 3.60 9.63 -26.78 1 8 0 98 502.567 11 ↓
Lo Low (pH 4.5-6) 3.60 10.09 -54.51 2 8 1 99 503.575 11 ↓

Analogs

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Popular Name: (4Z,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-pentoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5S)-4-[hydroxy-(3-methoxyphe…

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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) 4.52 12.48 -59.41 0 7 -1 92 485.56 11 ↓
Lo Low (pH 4.5-6) 4.52 11.19 -22.78 1 7 0 89 486.568 11 ↓
Lo Low (pH 4.5-6) 4.52 11.63 -61.38 2 7 1 90 487.576 11 ↓

Analogs

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Popular Name: (4Z,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-pentoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5R)-4-[hydroxy-(3-methoxyphe…

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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) 4.52 11.69 -59.97 0 7 -1 92 485.56 11 ↓
Lo Low (pH 4.5-6) 4.52 10.39 -23.44 1 7 0 89 486.568 11 ↓
Lo Low (pH 4.5-6) 4.52 10.84 -55.21 2 7 1 90 487.576 11 ↓

Analogs

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Popular Name: (4E,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-isopropylphenyl)-1-(4-pyridylmethyl)pyrrolidine- (4E,5R)-4-[hydroxy-(3-methoxyphe…

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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) 4.03 10.45 -43.08 0 6 -1 83 441.507 7 ↓
Lo Low (pH 4.5-6) 4.03 9.32 -15.97 1 6 0 80 442.515 7 ↓
Lo Low (pH 4.5-6) 4.03 9.76 -48.98 2 6 1 81 443.523 7 ↓

Analogs

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Popular Name: (4E,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-isopropylphenyl)-1-(4-pyridylmethyl)pyrrolidine- (4E,5S)-4-[hydroxy-(3-methoxyphe…

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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) 4.03 10.41 -41.81 0 6 -1 83 441.507 7 ↓
Lo Low (pH 4.5-6) 4.03 9.28 -18.48 1 6 0 80 442.515 7 ↓
Lo Low (pH 4.5-6) 4.03 9.72 -54.37 2 6 1 81 443.523 7 ↓

Analogs

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Popular Name: (4Z,5S)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-methoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5S)-4-[hydroxy-(3-methoxyphe…

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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 9.21 -59.85 0 7 -1 92 429.452 7 ↓
Lo Low (pH 4.5-6) 2.58 7.92 -23.31 1 7 0 89 430.46 7 ↓
Lo Low (pH 4.5-6) 2.58 8.35 -61.77 2 7 1 90 431.468 7 ↓

Analogs

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Popular Name: (4Z,5R)-4-[hydroxy-(3-methoxyphenyl)methylene]-5-(4-methoxyphenyl)-1-(4-pyridylmethyl)pyrrolidine-2, (4Z,5R)-4-[hydroxy-(3-methoxyphe…

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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 8.41 -60.12 0 7 -1 92 429.452 7 ↓
Lo Low (pH 4.5-6) 2.58 7.12 -23.71 1 7 0 89 430.46 7 ↓
Lo Low (pH 4.5-6) 2.58 7.57 -54.89 2 7 1 90 431.468 7 ↓

Analogs

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Popular Name: (4E,5R)-5-(4-dimethylaminophenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolid (4E,5R)-5-(4-dimethylaminophenyl…

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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) 2.62 9.81 -44.36 0 7 -1 86 442.495 7 ↓
Lo Low (pH 4.5-6) 2.62 8.69 -21.5 1 7 0 83 443.503 7 ↓

Analogs

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Popular Name: (4E,5S)-5-(4-dimethylaminophenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolid (4E,5S)-5-(4-dimethylaminophenyl…

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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) 2.62 9.88 -44.62 0 7 -1 86 442.495 7 ↓
Lo Low (pH 4.5-6) 2.62 8.75 -21.04 1 7 0 83 443.503 7 ↓

Analogs

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Popular Name: (4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5S)-5-(2-fluorophenyl)-4-[hy…

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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) 2.64 8.9 -43.55 0 6 -1 83 417.416 6 ↓
Lo Low (pH 4.5-6) 2.64 7.77 -21.69 1 6 0 80 418.424 6 ↓
Lo Low (pH 4.5-6) 2.64 8.22 -56.84 2 6 1 81 419.432 6 ↓

Analogs

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Popular Name: (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5R)-5-(2-fluorophenyl)-4-[hy…

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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) 2.64 9.52 -46.18 0 6 -1 83 417.416 6 ↓
Lo Low (pH 4.5-6) 2.64 8.39 -19.56 1 6 0 80 418.424 6 ↓
Lo Low (pH 4.5-6) 2.64 8.83 -49.84 2 6 1 81 419.432 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) 2.69 10.53 -54.09 0 8 -1 109 457.462 8 ↓
Lo Low (pH 4.5-6) 2.69 9.23 -21.45 1 8 0 106 458.47 8 ↓
Lo Low (pH 4.5-6) 2.69 9.67 -57.35 2 8 1 107 459.478 8 ↓

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) 2.69 9.75 -58.86 0 8 -1 109 457.462 8 ↓
Lo Low (pH 4.5-6) 2.69 8.45 -26.34 1 8 0 106 458.47 8 ↓
Lo Low (pH 4.5-6) 2.69 8.9 -57.36 2 8 1 107 459.478 8 ↓

Analogs

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Popular Name: (4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5R)-5-(3-chlorophenyl)-4-[hy…

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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 9.11 -40.68 0 6 -1 83 433.871 6 ↓
Lo Low (pH 4.5-6) 3.17 7.98 -16.58 1 6 0 80 434.879 6 ↓

Analogs

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Popular Name: (4E,5S)-5-(3-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5S)-5-(3-chlorophenyl)-4-[hy…

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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 9.96 -41.47 0 6 -1 83 433.871 6 ↓
Lo Low (pH 4.5-6) 3.17 8.83 -22.32 1 6 0 80 434.879 6 ↓

Analogs

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Popular Name: (4E,5R)-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5R)-5-(4-chlorophenyl)-4-[(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) 3.57 10.01 -39.84 0 6 -1 83 447.898 7 ↓
Lo Low (pH 4.5-6) 3.57 8.89 -16.03 1 6 0 80 448.906 7 ↓

Analogs

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Popular Name: (4E,5S)-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5S)-5-(4-chlorophenyl)-4-[(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) 3.57 9.98 -38.46 0 6 -1 83 447.898 7 ↓
Lo Low (pH 4.5-6) 3.57 8.86 -18.57 1 6 0 80 448.906 7 ↓

Analogs

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Popular Name: (4E,5R)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(p-tolyl)-1-(4-pyridylmethyl)pyrrolidine-2,3-dione (4E,5R)-4-[(3-ethoxyphenyl)-hydr…

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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) 3.34 11.02 -43.32 0 6 -1 83 427.48 7 ↓
Lo Low (pH 4.5-6) 3.34 9.89 -20.86 1 6 0 80 428.488 7 ↓
Lo Low (pH 4.5-6) 3.34 10.33 -50.82 2 6 1 81 429.496 7 ↓

Analogs

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Popular Name: (4E,5S)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(p-tolyl)-1-(4-pyridylmethyl)pyrrolidine-2,3-dione (4E,5S)-4-[(3-ethoxyphenyl)-hydr…

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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) 3.34 11.07 -43.34 0 6 -1 83 427.48 7 ↓
Lo Low (pH 4.5-6) 3.34 9.94 -20.84 1 6 0 80 428.488 7 ↓
Lo Low (pH 4.5-6) 3.34 10.38 -50.84 2 6 1 81 429.496 7 ↓

Analogs

35025558
35025558
35025559
35025559

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Popular Name: (4E,5R)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(3-nitrophenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3- (4E,5R)-4-[(3-ethoxyphenyl)-hydr…

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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) 2.83 10.16 -41.24 0 9 -1 128 458.45 8 ↓
Lo Low (pH 4.5-6) 2.83 9.03 -20.72 1 9 0 126 459.458 8 ↓

Analogs

35025558
35025558
35025559
35025559

Draw Identity 99% 90% 80% 70%

Popular Name: (4E,5S)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(3-nitrophenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3- (4E,5S)-4-[(3-ethoxyphenyl)-hydr…

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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) 2.83 11.03 -43.72 0 9 -1 128 458.45 8 ↓
Lo Low (pH 4.5-6) 2.83 9.9 -29.09 1 9 0 126 459.458 8 ↓

Analogs

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Popular Name: (4E,5R)-5-(3-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3- (4E,5R)-5-(3-bromophenyl)-4-[(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) 3.68 10.13 -40.65 0 6 -1 83 492.349 7 ↓
Lo Low (pH 4.5-6) 3.68 9 -16.17 1 6 0 80 493.357 7 ↓

Analogs

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Popular Name: (4E,5S)-5-(3-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-1-(4-pyridylmethyl)pyrrolidine-2,3- (4E,5S)-5-(3-bromophenyl)-4-[(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) 3.68 10.98 -41.15 0 6 -1 83 492.349 7 ↓
Lo Low (pH 4.5-6) 3.68 9.85 -19.51 1 6 0 80 493.357 7 ↓

Analogs

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Popular Name: (4E,5R)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(4-nitrophenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3- (4E,5R)-4-[(3-ethoxyphenyl)-hydr…

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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) 2.86 11.02 -38.5 0 9 -1 128 458.45 8 ↓
Lo Low (pH 4.5-6) 2.86 9.89 -24.34 1 9 0 126 459.458 8 ↓

Analogs

35025564
35025564
35025565
35025565

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Popular Name: (4E,5S)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(4-nitrophenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3- (4E,5S)-4-[(3-ethoxyphenyl)-hydr…

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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) 2.86 11.07 -38.53 0 9 -1 128 458.45 8 ↓
Lo Low (pH 4.5-6) 2.86 9.94 -24.32 1 9 0 126 459.458 8 ↓

Analogs

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Popular Name: (4E,5R)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(4-fluorophenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5R)-4-[(3-ethoxyphenyl)-hydr…

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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) 3.06 9.56 -39.79 0 6 -1 83 431.443 7 ↓
Lo Low (pH 4.5-6) 3.06 8.43 -16.69 1 6 0 80 432.451 7 ↓

Analogs

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Popular Name: (4E,5S)-4-[(3-ethoxyphenyl)-hydroxy-methylene]-5-(4-fluorophenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3 (4E,5S)-4-[(3-ethoxyphenyl)-hydr…

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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) 3.06 9.54 -38.42 0 6 -1 83 431.443 7 ↓
Lo Low (pH 4.5-6) 3.06 8.41 -19.13 1 6 0 80 432.451 7 ↓

Analogs

33592112
33592112
33757247
33757247
33757248
33757248
33760005
33760005
33760006
33760006

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Popular Name: (5S)-5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one (5S)-5-(3,4-dimethoxyphenyl)-3-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) 2.19 8.23 -59.55 0 8 -1 101 459.478 8 ↓
Mid Mid (pH 6-8) 2.64 7.23 -31.05 1 8 0 98 460.486 7 ↓
Mid Mid (pH 6-8) 1.61 8.26 -23.42 0 8 0 95 460.486 8 ↓

Parameters Provided:

ring.id = 13441
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 = 13441 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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