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Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide 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) -0.02 3.63 -45.26 3 5 1 67 286.355 2 ↓

Analogs

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Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide 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) -0.02 3.3 -46.15 3 5 1 67 286.355 2 ↓

Analogs

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Popular Name: 5-(3-aminoprop-1-ynyl)-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]pyridine-3-carboxamide 5-(3-aminoprop-1-ynyl)-N-[(1R,8R…

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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) -0.58 4.34 -93.32 5 5 2 74 286.379 2 ↓
Mid Mid (pH 6-8) -0.58 3.93 -43.11 4 5 1 72 285.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) -0.58 4.01 -94.02 5 5 2 74 286.379 2 ↓
Mid Mid (pH 6-8) -0.58 3.6 -44.03 4 5 1 72 285.371 2 ↓

Analogs

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Popular Name: N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide 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) 1.40 5.84 -42.55 2 4 1 46 300.304 3 ↓
Hi High (pH 8-9.5) 1.40 3.43 -7.5 1 4 0 45 299.296 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide 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) 1.40 5.51 -43.34 2 4 1 46 300.304 3 ↓
Hi High (pH 8-9.5) 1.40 3 -7.31 1 4 0 45 299.296 3 ↓

Analogs

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Popular Name: 5-amino-N-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-pyridine-3-carboxamide 5-amino-N-[(1R,8R)-2,3,5,6,7,8-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) 0.45 3.34 -43.32 4 5 1 72 261.349 2 ↓
Lo Low (pH 4.5-6) 0.45 3.75 -80.82 5 5 2 74 262.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-2-methyl-pyridine-3-carboxamide 5-amino-N-[(1S,8R)-2,3,5,6,7,8-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) 0.45 3.02 -44.02 4 5 1 72 261.349 2 ↓
Lo Low (pH 4.5-6) 0.45 3.43 -81.82 5 5 2 74 262.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]pyridine-2-carboxylic 5-[[(1R,8R)-2,3,5,6,7,8-hexahydr…

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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) 0.08 5.38 -74.38 2 6 0 87 275.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamoyl]pyridine-2-carboxylic 5-[[(1S,8R)-2,3,5,6,7,8-hexahydr…

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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) 0.08 5.05 -74.79 2 6 0 87 275.308 3 ↓

Parameters Provided:

ring.id = 3576
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 = 3576 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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