UCSF
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Analogs

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Popular Name: (2R)-2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-phenyl-propanamide (2R)-2-amino-N-[(1R,8R)-2,3,5,6,…

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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 5.04 -41.04 4 4 1 60 274.388 3 ↓
Hi High (pH 8-9.5) 1.40 2.55 -7.01 3 4 0 58 273.38 3 ↓
Lo Low (pH 4.5-6) 1.40 5.28 -107.22 5 4 2 61 275.396 3 ↓

Analogs

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Popular Name: (2S)-2-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-phenyl-propanamide (2S)-2-amino-N-[(1R,8R)-2,3,5,6,…

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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 4.97 -38.48 4 4 1 60 274.388 3 ↓
Hi High (pH 8-9.5) 1.40 2.62 -8.15 3 4 0 58 273.38 3 ↓
Lo Low (pH 4.5-6) 1.40 5.28 -107.25 5 4 2 61 275.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-phenyl-propanamide (2R)-2-amino-N-[(1S,8R)-2,3,5,6,…

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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 4.71 -41.8 4 4 1 60 274.388 3 ↓
Hi High (pH 8-9.5) 1.40 2.13 -6.54 3 4 0 58 273.38 3 ↓
Lo Low (pH 4.5-6) 1.40 4.96 -108.9 5 4 2 61 275.396 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-phenyl-propanamide (2S)-2-amino-N-[(1S,8R)-2,3,5,6,…

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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 4.64 -38.72 4 4 1 60 274.388 3 ↓
Hi High (pH 8-9.5) 1.40 2.2 -7.49 3 4 0 58 273.38 3 ↓
Lo Low (pH 4.5-6) 1.40 4.96 -109.43 5 4 2 61 275.396 3 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetamide 2-(3-aminophenyl)-N-[(1R,8R)-2,3…

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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) 0.81 5.15 -41.37 4 4 1 60 260.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-aminophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetamide 2-(3-aminophenyl)-N-[(1S,8R)-2,3…

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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) 0.81 4.81 -42.22 4 4 1 60 260.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-aminophenyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetamide 2-(2-aminophenyl)-N-[(1R,8R)-2,3…

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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) 1.20 5.24 -41.62 4 4 1 60 260.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-aminophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]acetamide 2-(2-aminophenyl)-N-[(1S,8R)-2,3…

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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) 1.20 4.9 -42.39 4 4 1 60 260.361 3 ↓

Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-(3-hydroxyphenyl)acetamide N-[(1R,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.26 4.43 -42.76 3 4 1 54 261.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-(3-hydroxyphenyl)acetamide N-[(1S,8R)-2,3,5,6,7,8-hexahydro…

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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) 1.26 4.09 -43.4 3 4 1 54 261.345 3 ↓

Parameters Provided:

ring.id = 30474
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 = 30474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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