UCSF
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Analogs

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Popular Name: (1R,8R)-N-(2-chloro-6-methyl-pyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(2-chloro-6-methyl-pyr…

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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 6.32 -44.15 2 4 1 42 253.757 2 ↓
Hi High (pH 8-9.5) 1.97 3.9 -5.5 1 4 0 41 252.749 2 ↓

Analogs

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Popular Name: (1S,8R)-N-(2-chloro-6-methyl-pyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(2-chloro-6-methyl-pyr…

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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 6.03 -43.04 2 4 1 42 253.757 2 ↓
Hi High (pH 8-9.5) 1.97 3.52 -5.94 1 4 0 41 252.749 2 ↓

Analogs

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Popular Name: (1R,8R)-N-(6-chloro-2-methyl-pyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-chloro-2-methyl-pyr…

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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) 1.64 6.29 -41.19 2 4 1 42 253.757 2 ↓
Hi High (pH 8-9.5) 1.64 3.86 -4.13 1 4 0 41 252.749 2 ↓

Analogs

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Popular Name: (1S,8R)-N-(6-chloro-2-methyl-pyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-chloro-2-methyl-pyr…

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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) 1.64 6 -40.49 2 4 1 42 253.757 2 ↓
Hi High (pH 8-9.5) 1.64 3.49 -4.27 1 4 0 41 252.749 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-(2-methylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(2-methylpyrimidin-4-y…

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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) 0.62 5.87 -41.15 2 4 1 42 219.312 2 ↓
Hi High (pH 8-9.5) 0.62 3.46 -4.89 1 4 0 41 218.304 2 ↓
Mid Mid (pH 6-8) 0.62 6.31 -83.79 3 4 2 43 220.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(2-methylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(2-methylpyrimidin-4-y…

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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) 0.62 5.59 -40.19 2 4 1 42 219.312 2 ↓
Hi High (pH 8-9.5) 0.62 3.07 -5.17 1 4 0 41 218.304 2 ↓
Mid Mid (pH 6-8) 0.62 6.03 -82.89 3 4 2 43 220.32 2 ↓

Analogs

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Popular Name: (1R,8R)-N-(6-methylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-methylpyrimidin-4-y…

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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) 0.97 6.52 -41.18 2 4 1 42 219.312 2 ↓
Mid Mid (pH 6-8) 0.97 6.95 -82.89 3 4 2 43 220.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(6-methylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-methylpyrimidin-4-y…

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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) 0.97 6.24 -40.26 2 4 1 42 219.312 2 ↓
Mid Mid (pH 6-8) 0.97 6.67 -82.08 3 4 2 43 220.32 2 ↓

Analogs

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Popular Name: (1R,8R)-N-(6-ethylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-ethylpyrimidin-4-yl…

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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) 1.54 7.31 -40.97 2 4 1 42 233.339 3 ↓
Mid Mid (pH 6-8) 1.54 7.68 -82.86 3 4 2 43 234.347 3 ↓

Analogs

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Popular Name: (1S,8R)-N-(6-ethylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-ethylpyrimidin-4-yl…

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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) 1.54 7.02 -40.08 2 4 1 42 233.339 3 ↓
Mid Mid (pH 6-8) 1.54 7.39 -81.99 3 4 2 43 234.347 3 ↓

Analogs

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Popular Name: (1R,8R)-N-(6-propylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-propylpyrimidin-4-y…

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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) 2.05 8.09 -40.9 2 4 1 42 247.366 4 ↓
Mid Mid (pH 6-8) 2.05 8.47 -83.73 3 4 2 43 248.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(6-propylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-propylpyrimidin-4-y…

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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) 2.05 7.8 -39.98 2 4 1 42 247.366 4 ↓
Mid Mid (pH 6-8) 2.05 8.18 -82.86 3 4 2 43 248.374 4 ↓

Analogs

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Popular Name: (1R,8R)-N-(6-isopropylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-isopropylpyrimidin-…

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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) 2.03 7.76 -41.53 2 4 1 42 247.366 3 ↓
Mid Mid (pH 6-8) 2.03 8.4 -82.45 3 4 2 43 248.374 3 ↓

Analogs

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Popular Name: (1S,8R)-N-(6-isopropylpyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-isopropylpyrimidin-…

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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) 2.03 7.47 -40.69 2 4 1 42 247.366 3 ↓
Mid Mid (pH 6-8) 2.03 8.11 -81.69 3 4 2 43 248.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-pyrimidin-4-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-pyrimidin-4-yl-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) 0.53 5.9 -40.8 2 4 1 42 205.285 2 ↓
Lo Low (pH 4.5-6) 0.53 6.4 -85.65 3 4 2 43 206.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-pyrimidin-4-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-pyrimidin-4-yl-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) 0.53 5.61 -39.84 2 4 1 42 205.285 2 ↓
Lo Low (pH 4.5-6) 0.53 6.11 -84.7 3 4 2 43 206.293 2 ↓

Analogs

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Popular Name: (1R,8R)-N-(6-chloropyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-(6-chloropyrimidin-4-y…

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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) 1.55 6.34 -40.98 2 4 1 42 239.73 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,8R)-N-(6-chloropyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1S,8R)-N-(6-chloropyrimidin-4-y…

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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) 1.55 6.05 -40.28 2 4 1 42 239.73 2 ↓

Parameters Provided:

ring.id = 23421
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 = 23421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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