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Analogs

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Popular Name: (R)-1-adamantyl-(1-methylimidazol-2-yl)methanol (R)-1-adamantyl-(1-methylimidazo…

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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) 2.23 5.76 -5.71 1 3 0 38 246.354 2 ↓
Mid Mid (pH 6-8) 2.23 6.24 -30.86 2 3 1 39 247.362 2 ↓

Analogs

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Popular Name: (S)-1-adamantyl-(1-methylimidazol-2-yl)methanol (S)-1-adamantyl-(1-methylimidazo…

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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) 2.23 5.81 -5.64 1 3 0 38 246.354 2 ↓
Mid Mid (pH 6-8) 2.23 6.29 -30.81 2 3 1 39 247.362 2 ↓

Analogs

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Popular Name: (1R)-1-(1-adamantyl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine (1R)-1-(1-adamantyl)-N-methyl-1-…

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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) 2.78 7.7 -39.51 2 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 2.78 7.02 -4.88 1 3 0 30 259.397 3 ↓
Mid Mid (pH 6-8) 2.78 8.18 -108.24 3 3 2 36 261.413 3 ↓

Analogs

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Popular Name: (1S)-1-(1-adamantyl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine (1S)-1-(1-adamantyl)-N-methyl-1-…

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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) 2.78 7.77 -39.83 2 3 1 34 260.405 3 ↓
Hi High (pH 8-9.5) 2.78 6.73 -6.89 1 3 0 30 259.397 3 ↓
Mid Mid (pH 6-8) 2.78 7.19 -26.39 2 3 1 31 260.405 3 ↓

Analogs

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Popular Name: N-[(R)-1-adamantyl-(1-methylimidazol-2-yl)methyl]ethanamine N-[(R)-1-adamantyl-(1-methylimid…

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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) 3.15 8.53 -37.68 2 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 3.15 7.95 -4.63 1 3 0 30 273.424 4 ↓
Mid Mid (pH 6-8) 3.15 8.4 -28.81 2 3 1 31 274.432 4 ↓

Analogs

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Popular Name: N-[(S)-1-adamantyl-(1-methylimidazol-2-yl)methyl]ethanamine N-[(S)-1-adamantyl-(1-methylimid…

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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) 3.15 8.59 -38.05 2 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 3.15 7.66 -6.73 1 3 0 30 273.424 4 ↓
Mid Mid (pH 6-8) 3.15 8.12 -26.46 2 3 1 31 274.432 4 ↓

Analogs

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Popular Name: N-[(R)-1-adamantyl-(1-methylimidazol-2-yl)methyl]propan-1-amine N-[(R)-1-adamantyl-(1-methylimid…

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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) 3.66 9.75 -108.66 3 3 2 36 289.467 5 ↓
Hi High (pH 8-9.5) 3.66 8.74 -4.46 1 3 0 30 287.451 5 ↓
Hi High (pH 8-9.5) 3.66 9.29 -38.23 2 3 1 34 288.459 5 ↓

Analogs

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Popular Name: N-[(S)-1-adamantyl-(1-methylimidazol-2-yl)methyl]propan-1-amine N-[(S)-1-adamantyl-(1-methylimid…

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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) 3.66 9.86 -109.25 3 3 2 36 289.467 5 ↓
Hi High (pH 8-9.5) 3.66 8.49 -6.59 1 3 0 30 287.451 5 ↓
Hi High (pH 8-9.5) 3.66 9.34 -38.54 2 3 1 34 288.459 5 ↓

Analogs

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Popular Name: (R)-1-adamantyl-(1-propylimidazol-2-yl)methanol (R)-1-adamantyl-(1-propylimidazo…

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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) 3.10 7.41 -5 1 3 0 38 274.408 4 ↓
Mid Mid (pH 6-8) 3.10 7.85 -30.26 2 3 1 39 275.416 4 ↓

Analogs

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Popular Name: (S)-1-adamantyl-(1-propylimidazol-2-yl)methanol (S)-1-adamantyl-(1-propylimidazo…

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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) 3.10 7.33 -4.5 1 3 0 38 274.408 4 ↓
Mid Mid (pH 6-8) 3.10 8.42 -29.35 2 3 1 39 275.416 4 ↓

Analogs

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Popular Name: (R)-1-adamantyl-(1-ethylimidazol-2-yl)methanol (R)-1-adamantyl-(1-ethylimidazol…

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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) 2.60 6.66 -5.33 1 3 0 38 260.381 3 ↓
Mid Mid (pH 6-8) 2.60 7.11 -30.22 2 3 1 39 261.389 3 ↓

Analogs

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Popular Name: (S)-1-adamantyl-(1-ethylimidazol-2-yl)methanol (S)-1-adamantyl-(1-ethylimidazol…

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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) 2.60 6.57 -4.89 1 3 0 38 260.381 3 ↓
Mid Mid (pH 6-8) 2.60 7.65 -29.33 2 3 1 39 261.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-1-adamantyl-(1-propylimidazol-2-yl)methanamine (R)-1-adamantyl-(1-propylimidazo…

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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 7.9 -27.59 3 3 1 45 274.432 4 ↓
Hi High (pH 8-9.5) 1.40 7.54 -3.81 2 3 0 44 273.424 4 ↓
Mid Mid (pH 6-8) 1.40 7.85 -44.09 3 3 1 45 274.432 4 ↓

Analogs

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Popular Name: (S)-1-adamantyl-(1-propylimidazol-2-yl)methanamine (S)-1-adamantyl-(1-propylimidazo…

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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 8.14 -28.35 3 3 1 45 274.432 4 ↓
Hi High (pH 8-9.5) 1.40 7.41 -4.78 2 3 0 44 273.424 4 ↓
Mid Mid (pH 6-8) 1.40 8.06 -116.58 4 3 2 47 275.44 4 ↓

Analogs

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Popular Name: (R)-1-adamantyl-(1-ethylimidazol-2-yl)methanamine (R)-1-adamantyl-(1-ethylimidazol…

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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) 0.90 7.2 -28.61 3 3 1 45 260.405 3 ↓
Hi High (pH 8-9.5) 0.90 6.77 -5.6 2 3 0 44 259.397 3 ↓
Mid Mid (pH 6-8) 0.90 7.1 -44.08 3 3 1 45 260.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-1-adamantyl-(1-ethylimidazol-2-yl)methanamine (S)-1-adamantyl-(1-ethylimidazol…

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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) 0.90 7.78 -27.67 3 3 1 45 260.405 3 ↓
Hi High (pH 8-9.5) 0.90 6.67 -4.24 2 3 0 44 259.397 3 ↓
Mid Mid (pH 6-8) 0.90 7.32 -115.43 4 3 2 47 261.413 3 ↓

Analogs

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Popular Name: (1R)-1-(1-adamantyl)-N-methyl-1-(1-propylimidazol-2-yl)methanamine (1R)-1-(1-adamantyl)-N-methyl-1-…

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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) 3.66 9.35 -38.79 2 3 1 34 288.459 5 ↓
Hi High (pH 8-9.5) 3.66 8.38 -6.17 1 3 0 30 287.451 5 ↓
Mid Mid (pH 6-8) 3.66 8.78 -25.43 2 3 1 31 288.459 5 ↓

Analogs

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Popular Name: (1S)-1-(1-adamantyl)-N-methyl-1-(1-propylimidazol-2-yl)methanamine (1S)-1-(1-adamantyl)-N-methyl-1-…

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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) 3.66 9.39 -39.66 2 3 1 34 288.459 5 ↓
Hi High (pH 8-9.5) 3.66 8.76 -3.74 1 3 0 30 287.451 5 ↓
Mid Mid (pH 6-8) 3.66 8.76 -26.43 2 3 1 31 288.459 5 ↓

Analogs

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Popular Name: (1R)-1-(1-adamantyl)-1-(1-ethylimidazol-2-yl)-N-methyl-methanamine (1R)-1-(1-adamantyl)-1-(1-ethyli…

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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) 3.15 8.99 -107.49 3 3 2 36 275.44 4 ↓
Hi High (pH 8-9.5) 3.15 7.64 -6.63 1 3 0 30 273.424 4 ↓
Mid Mid (pH 6-8) 3.15 8.03 -25.45 2 3 1 31 274.432 4 ↓

Analogs

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Popular Name: (1S)-1-(1-adamantyl)-1-(1-ethylimidazol-2-yl)-N-methyl-methanamine (1S)-1-(1-adamantyl)-1-(1-ethyli…

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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) 3.15 8.99 -108.96 3 3 2 36 275.44 4 ↓
Hi High (pH 8-9.5) 3.15 8.03 -4.17 1 3 0 30 273.424 4 ↓
Mid Mid (pH 6-8) 3.15 8.64 -39.68 2 3 1 34 274.432 4 ↓

Analogs

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Popular Name: N-[(R)-1-adamantyl-(1-ethylimidazol-2-yl)methyl]ethanamine N-[(R)-1-adamantyl-(1-ethylimida…

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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) 3.53 9.88 -105.92 3 3 2 36 289.467 5 ↓
Hi High (pH 8-9.5) 3.53 8.85 -4.28 1 3 0 30 287.451 5 ↓
Mid Mid (pH 6-8) 3.53 9.27 -27.95 2 3 1 31 288.459 5 ↓

Analogs

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Popular Name: N-[(S)-1-adamantyl-(1-ethylimidazol-2-yl)methyl]ethanamine N-[(S)-1-adamantyl-(1-ethylimida…

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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) 3.53 9.61 -106.53 3 3 2 36 289.467 5 ↓
Hi High (pH 8-9.5) 3.53 8.68 -5.85 1 3 0 30 287.451 5 ↓
Mid Mid (pH 6-8) 3.53 8.86 -27.15 2 3 1 31 288.459 5 ↓

Analogs

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Popular Name: (R)-1-adamantyl-(1-methylimidazol-2-yl)methanamine (R)-1-adamantyl-(1-methylimidazo…

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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 6.36 -29.31 3 3 1 45 246.378 2 ↓
Hi High (pH 8-9.5) 0.53 5.88 -4.67 2 3 0 44 245.37 2 ↓
Mid Mid (pH 6-8) 0.53 6.2 -44.73 3 3 1 45 246.378 2 ↓

Analogs

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Popular Name: (S)-1-adamantyl-(1-methylimidazol-2-yl)methanamine (S)-1-adamantyl-(1-methylimidazo…

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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 6.36 -28.37 3 3 1 45 246.378 2 ↓
Hi High (pH 8-9.5) 0.53 5.9 -6 2 3 0 44 245.37 2 ↓
Mid Mid (pH 6-8) 0.53 6.67 -117.27 4 3 2 47 247.386 2 ↓

Parameters Provided:

ring.id = 345652
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 = 345652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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