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Analogs

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Popular Name: N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4,5-dihydrothiazol-2-amine N-[(1S,8aS)-1,2,3,5,6,7,8,8a-oct…

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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) 1.44 6.22 -84.07 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.44 3.97 -26.32 2 3 1 29 226.369 1 ↓
Hi High (pH 8-9.5) 1.44 3.97 -26.41 2 3 1 29 226.369 2 ↓

Analogs

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Popular Name: N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4,5-dihydrothiazol-2-amine N-[(1R,8aS)-1,2,3,5,6,7,8,8a-oct…

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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) 1.44 6.01 -82.89 3 3 2 30 227.377 2 ↓
Hi High (pH 8-9.5) 1.44 3.72 -26.35 2 3 1 29 226.369 1 ↓
Hi High (pH 8-9.5) 1.44 3.87 -27.55 2 3 1 29 226.369 2 ↓

Analogs

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Popular Name: (4R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-ethyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 2.31 7.75 -83.62 3 3 2 30 255.431 3 ↓
Hi High (pH 8-9.5) 2.31 5.49 -24.83 2 3 1 29 254.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-ethyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 2.31 7.75 -83.51 3 3 2 30 255.431 3 ↓
Hi High (pH 8-9.5) 2.31 5.49 -24.87 2 3 1 29 254.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-ethyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 2.31 7.54 -82.45 3 3 2 30 255.431 3 ↓
Hi High (pH 8-9.5) 2.31 5.4 -25.87 2 3 1 29 254.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-ethyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 2.31 7.54 -82.48 3 3 2 30 255.431 3 ↓
Hi High (pH 8-9.5) 2.31 5.4 -25.96 2 3 1 29 254.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4,4-dimethyl-5H-thiazol-2-amine N-[(1R,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.25 7.59 -82.55 3 3 2 30 255.431 2 ↓
Hi High (pH 8-9.5) 2.25 5.34 -23.93 2 3 1 29 254.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4,4-dimethyl-5H-thiazol-2-amine N-[(1S,8aR)-1,2,3,5,6,7,8,8a-oct…

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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) 2.25 7.38 -81.55 3 3 2 30 255.431 2 ↓
Hi High (pH 8-9.5) 2.25 5.24 -24.97 2 3 1 29 254.423 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 1.80 6.91 -87.07 3 3 2 30 241.404 1 ↓
Hi High (pH 8-9.5) 1.80 4.65 -25.69 2 3 1 29 240.396 1 ↓
Hi High (pH 8-9.5) 1.80 4.69 -25.5 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 1.80 6.94 -83.82 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.80 4.66 -25.81 2 3 1 29 240.396 1 ↓
Hi High (pH 8-9.5) 1.80 4.69 -25.69 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 1.80 6.73 -82.52 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.80 4.57 -25.96 2 3 1 29 240.396 1 ↓
Hi High (pH 8-9.5) 1.80 4.59 -26.71 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5-methyl-4,5-dihydrothiazol-2-amine (5S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 1.80 6.73 -82.57 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.80 4.57 -26.11 2 3 1 29 240.396 1 ↓
Hi High (pH 8-9.5) 1.80 4.58 -26.88 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 1.77 6.96 -83.43 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.77 4.7 -25.37 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 1.77 6.95 -83.2 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.77 4.69 -24.98 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 1.77 6.75 -82.33 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.77 4.61 -26.54 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 1.77 6.74 -82.07 3 3 2 30 241.404 2 ↓
Hi High (pH 8-9.5) 1.77 4.59 -26.03 2 3 1 29 240.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 3.08 9.04 -85.24 3 3 2 30 283.485 4 ↓
Hi High (pH 8-9.5) 3.08 6.78 -25.51 2 3 1 29 282.477 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1R,8aR)-1,2,3,5,6,7,8,8…

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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) 3.08 9.03 -85.14 3 3 2 30 283.485 4 ↓
Hi High (pH 8-9.5) 3.08 6.77 -25.6 2 3 1 29 282.477 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4R)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 3.08 8.83 -84.09 3 3 2 30 283.485 4 ↓
Hi High (pH 8-9.5) 3.08 6.69 -26.56 2 3 1 29 282.477 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-isobutyl-4,5-dihydrothiazol-2-amine (4S)-N-[(1S,8aR)-1,2,3,5,6,7,8,8…

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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) 3.08 8.82 -84.08 3 3 2 30 283.485 4 ↓
Hi High (pH 8-9.5) 3.08 6.67 -26.59 2 3 1 29 282.477 4 ↓

Parameters Provided:

ring.id = 589493
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 = 589493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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