UCSF
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Popular Name: (2S)-2-amino-3-phenyl-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (2S)-2-amino-3-phenyl-1-[(3S)-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) 0.88 6.66 -41.93 3 4 1 51 288.415 4 ↓
Hi High (pH 8-9.5) 0.88 4.25 -8.38 2 4 0 50 287.407 4 ↓
Mid Mid (pH 6-8) 0.88 6.97 -94.72 4 4 2 52 289.423 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-phenyl-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (2S)-2-amino-3-phenyl-1-[(3R)-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) 0.88 6.65 -41.71 3 4 1 51 288.415 4 ↓
Hi High (pH 8-9.5) 0.88 4.26 -8.08 2 4 0 50 287.407 4 ↓
Mid Mid (pH 6-8) 0.88 6.96 -94.67 4 4 2 52 289.423 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-phenyl-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (2R)-2-amino-3-phenyl-1-[(3S)-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) 0.88 6.64 -41.9 3 4 1 51 288.415 4 ↓
Hi High (pH 8-9.5) 0.88 4.26 -7.46 2 4 0 50 287.407 4 ↓
Mid Mid (pH 6-8) 0.88 6.97 -94.73 4 4 2 52 289.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-3-phenyl-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (2R)-2-amino-3-phenyl-1-[(3R)-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) 0.88 6.64 -41.98 3 4 1 51 288.415 4 ↓
Hi High (pH 8-9.5) 0.88 4.28 -7.36 2 4 0 50 287.407 4 ↓
Mid Mid (pH 6-8) 0.88 6.97 -94.69 4 4 2 52 289.423 4 ↓

Analogs

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Popular Name: (3R)-3-amino-3-phenyl-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (3R)-3-amino-3-phenyl-1-[(3S)-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) -0.40 7.28 -91.26 4 4 2 52 289.423 4 ↓
Hi High (pH 8-9.5) -0.40 6.91 -39.96 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-phenyl-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (3S)-3-amino-3-phenyl-1-[(3S)-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) -0.40 7.28 -90.71 4 4 2 52 289.423 4 ↓
Hi High (pH 8-9.5) -0.40 6.95 -40.19 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-3-phenyl-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (3R)-3-amino-3-phenyl-1-[(3R)-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) -0.40 7.27 -90.75 4 4 2 52 289.423 4 ↓
Hi High (pH 8-9.5) -0.40 6.91 -39.79 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-3-phenyl-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one (3S)-3-amino-3-phenyl-1-[(3R)-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) -0.40 7.27 -91.28 4 4 2 52 289.423 4 ↓
Hi High (pH 8-9.5) -0.40 6.94 -40.25 3 4 1 51 288.415 4 ↓

Analogs

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Popular Name: 3-(4-aminophenyl)-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-(4-aminophenyl)-1-[(3S)-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) 1.61 7.7 -40.64 3 4 1 51 288.415 4 ↓

Analogs

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Popular Name: 3-(4-aminophenyl)-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-(4-aminophenyl)-1-[(3R)-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) 1.61 7.7 -40.56 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenyl)-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-(2-aminophenyl)-1-[(3S)-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) 1.97 7.78 -40.58 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminophenyl)-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-(2-aminophenyl)-1-[(3R)-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) 1.97 7.78 -40.58 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-(3-aminophenyl)-1-[(3S)-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) 1.59 7.69 -40.81 3 4 1 51 288.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-aminophenyl)-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-(3-aminophenyl)-1-[(3R)-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) 1.59 7.69 -40.74 3 4 1 51 288.415 4 ↓

Analogs

41532845
41532845

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Popular Name: 3-phenyl-1-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-phenyl-1-[(3S)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 9.82 -40.22 1 3 1 25 273.4 4 ↓

Analogs

41532842
41532842

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Popular Name: 3-phenyl-1-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one 3-phenyl-1-[(3R)-3-pyrrolidin-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 9.82 -40.15 1 3 1 25 273.4 4 ↓

Parameters Provided:

ring.id = 317889
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 = 317889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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