UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]piperidin-4-amine 1-[(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) 0.15 3.89 -83.69 4 3 2 35 211.353 1 ↓
Hi High (pH 8-9.5) 0.15 1.37 -43.24 3 3 1 34 210.345 1 ↓
Mid Mid (pH 6-8) 0.15 4.73 -97.8 4 3 2 35 211.353 1 ↓

Analogs

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Popular Name: 1-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]piperidin-4-amine 1-[(1R,8S)-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) 0.15 2.74 -83.96 4 3 2 35 211.353 1 ↓
Hi High (pH 8-9.5) 0.15 0.17 -42.19 3 3 1 34 210.345 1 ↓
Mid Mid (pH 6-8) 0.15 4.6 -99.15 4 3 2 35 211.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]piperidin-4-amine 1-[(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) 0.15 2.74 -83.94 4 3 2 35 211.353 1 ↓
Hi High (pH 8-9.5) 0.15 0.17 -42.15 3 3 1 34 210.345 1 ↓
Mid Mid (pH 6-8) 0.15 4.6 -100.33 4 3 2 35 211.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]piperidin-4-amine 1-[(1S,8S)-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) 0.15 3.37 -83.66 4 3 2 35 211.353 1 ↓
Hi High (pH 8-9.5) 0.15 0.79 -43.26 3 3 1 34 210.345 1 ↓
Mid Mid (pH 6-8) 0.15 4.61 -97.91 4 3 2 35 211.353 1 ↓

Analogs

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Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-N-methyl-piperidin-4-amine 1-[(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) 1.06 5.13 -79.53 3 3 2 24 225.38 2 ↓
Hi High (pH 8-9.5) 1.06 2.56 -38.2 2 3 1 23 224.372 2 ↓
Mid Mid (pH 6-8) 1.06 5.44 -99.79 3 3 2 21 225.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-N-methyl-piperidin-4-amine 1-[(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) 1.06 4.48 -79.82 3 3 2 24 225.38 2 ↓
Hi High (pH 8-9.5) 1.06 1.9 -37.19 2 3 1 23 224.372 2 ↓
Mid Mid (pH 6-8) 1.06 5.4 -100.54 3 3 2 21 225.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]piperidin-4-amine N-ethyl-1-[(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) 1.43 5.85 -79.25 3 3 2 24 239.407 3 ↓
Hi High (pH 8-9.5) 1.43 6.36 -99.52 3 3 2 21 239.407 3 ↓
Hi High (pH 8-9.5) 1.43 3.28 -37.06 2 3 1 23 238.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]piperidin-4-amine N-ethyl-1-[(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) 1.43 5.34 -79.38 3 3 2 24 239.407 3 ↓
Hi High (pH 8-9.5) 1.43 6.34 -101.42 3 3 2 21 239.407 3 ↓
Hi High (pH 8-9.5) 1.43 2.76 -36.02 2 3 1 23 238.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-N-propyl-piperidin-4-amine 1-[(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) 1.94 6.74 -80.36 3 3 2 24 253.434 4 ↓
Hi High (pH 8-9.5) 1.94 7.12 -100.14 3 3 2 21 253.434 4 ↓
Hi High (pH 8-9.5) 1.94 4.17 -37.95 2 3 1 23 252.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-N-propyl-piperidin-4-amine 1-[(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) 1.94 6.09 -80.6 3 3 2 24 253.434 4 ↓
Hi High (pH 8-9.5) 1.94 7.09 -100.79 3 3 2 21 253.434 4 ↓
Hi High (pH 8-9.5) 1.94 3.51 -36.93 2 3 1 23 252.426 4 ↓

Parameters Provided:

ring.id = 589142
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 = 589142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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