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Analogs

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Popular Name: (R)-1-isoquinolyl-(1-methylimidazol-2-yl)methanol (R)-1-isoquinolyl-(1-methylimida…

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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) 1.37 4.06 -12.66 1 4 0 51 239.278 2 ↓
Mid Mid (pH 6-8) 1.37 4.65 -30.47 2 4 1 52 240.286 2 ↓

Analogs

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Popular Name: (S)-1-isoquinolyl-(1-methylimidazol-2-yl)methanol (S)-1-isoquinolyl-(1-methylimida…

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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) 1.37 4.18 -12.74 1 4 0 51 239.278 2 ↓
Mid Mid (pH 6-8) 1.37 4.73 -31.2 2 4 1 52 240.286 2 ↓

Analogs

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Popular Name: (R)-1-isoquinolyl-(1-methylimidazol-2-yl)methanamine (R)-1-isoquinolyl-(1-methylimida…

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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) 1.41 4.84 -30.21 3 4 1 58 239.302 2 ↓
Mid Mid (pH 6-8) 1.41 4.92 -27.1 3 4 1 58 239.302 2 ↓
Mid Mid (pH 6-8) 1.41 5.66 -86.33 4 4 2 59 240.31 2 ↓

Analogs

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Popular Name: (S)-1-isoquinolyl-(1-methylimidazol-2-yl)methanamine (S)-1-isoquinolyl-(1-methylimida…

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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) 1.41 4.92 -29.02 3 4 1 58 239.302 2 ↓
Mid Mid (pH 6-8) 1.41 4.41 -12.14 2 4 0 57 238.294 2 ↓
Mid Mid (pH 6-8) 1.41 5.3 -85.49 4 4 2 59 240.31 2 ↓

Analogs

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

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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) 1.79 5.56 -27.55 2 4 1 44 253.329 3 ↓
Mid Mid (pH 6-8) 1.79 6.41 -37.72 2 4 1 47 253.329 3 ↓
Mid Mid (pH 6-8) 1.79 5.71 -29.85 2 4 1 44 253.329 3 ↓

Analogs

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

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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) 1.79 5.47 -29.88 2 4 1 44 253.329 3 ↓
Mid Mid (pH 6-8) 1.79 4.93 -13.42 1 4 0 43 252.321 3 ↓
Mid Mid (pH 6-8) 1.79 7.05 -82.25 3 4 2 45 254.337 3 ↓

Analogs

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

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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) 2.16 6.48 -27.62 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 6.62 -29.78 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 5.99 -13.37 1 4 0 43 266.348 4 ↓

Analogs

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

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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) 2.16 6.49 -29.88 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 6.68 -25.39 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 7.95 -83.02 3 4 2 45 268.364 4 ↓

Analogs

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

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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) 2.67 7.24 -27.7 2 4 1 44 281.383 5 ↓
Mid Mid (pH 6-8) 2.67 7.67 -83.03 3 4 2 45 282.391 5 ↓
Mid Mid (pH 6-8) 2.67 6.75 -13.21 1 4 0 43 280.375 5 ↓

Analogs

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

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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) 2.67 7.25 -29.99 2 4 1 44 281.383 5 ↓
Mid Mid (pH 6-8) 2.67 6.78 -11.89 1 4 0 43 280.375 5 ↓
Mid Mid (pH 6-8) 2.67 7.7 -35.67 2 4 1 47 281.383 5 ↓

Analogs

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Popular Name: (R)-1-isoquinolyl-(1-propylimidazol-2-yl)methanol (R)-1-isoquinolyl-(1-propylimida…

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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 5.71 -11.83 1 4 0 51 267.332 4 ↓
Mid Mid (pH 6-8) 2.25 6.21 -29.8 2 4 1 52 268.34 4 ↓

Analogs

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Popular Name: (S)-1-isoquinolyl-(1-propylimidazol-2-yl)methanol (S)-1-isoquinolyl-(1-propylimida…

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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 5.64 -11.7 1 4 0 51 267.332 4 ↓
Mid Mid (pH 6-8) 2.25 6.18 -29.83 2 4 1 52 268.34 4 ↓

Analogs

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

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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) 1.75 4.96 -12.26 1 4 0 51 253.305 3 ↓
Mid Mid (pH 6-8) 1.75 5.45 -29.95 2 4 1 52 254.313 3 ↓

Analogs

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

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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) 1.75 4.86 -12.24 1 4 0 51 253.305 3 ↓
Mid Mid (pH 6-8) 1.75 5.41 -30.06 2 4 1 52 254.313 3 ↓

Analogs

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Popular Name: (R)-1-isoquinolyl-(1-propylimidazol-2-yl)methanamine (R)-1-isoquinolyl-(1-propylimida…

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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) 2.29 6.38 -27.44 3 4 1 58 267.356 4 ↓
Mid Mid (pH 6-8) 2.29 6.5 -24.88 3 4 1 58 267.356 4 ↓
Mid Mid (pH 6-8) 2.29 5.94 -11.23 2 4 0 57 266.348 4 ↓

Analogs

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Popular Name: (S)-1-isoquinolyl-(1-propylimidazol-2-yl)methanamine (S)-1-isoquinolyl-(1-propylimida…

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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) 2.29 6.4 -29.64 3 4 1 58 267.356 4 ↓
Mid Mid (pH 6-8) 2.29 7.97 -85.55 4 4 2 59 268.364 4 ↓
Mid Mid (pH 6-8) 2.29 6.66 -28.71 3 4 1 58 267.356 4 ↓

Analogs

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

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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) 1.79 5.62 -29.48 3 4 1 58 253.329 3 ↓
Mid Mid (pH 6-8) 1.79 5.75 -25.04 3 4 1 58 253.329 3 ↓
Mid Mid (pH 6-8) 1.79 6.29 -85.11 4 4 2 59 254.337 3 ↓

Analogs

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

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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) 1.79 5.61 -28.09 3 4 1 58 253.329 3 ↓
Mid Mid (pH 6-8) 1.79 6.63 -83.66 4 4 2 59 254.337 3 ↓
Mid Mid (pH 6-8) 1.79 5.11 -11.78 2 4 0 57 252.321 3 ↓

Analogs

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

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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) 2.67 7.04 -25.89 2 4 1 44 281.383 5 ↓
Mid Mid (pH 6-8) 2.67 7.76 -35.77 2 4 1 47 281.383 5 ↓
Mid Mid (pH 6-8) 2.67 7.58 -24.26 2 4 1 44 281.383 5 ↓

Analogs

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

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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) 2.67 7 -29.05 2 4 1 44 281.383 5 ↓
Mid Mid (pH 6-8) 2.67 7.87 -37.63 2 4 1 47 281.383 5 ↓
Mid Mid (pH 6-8) 2.67 7.69 -25.51 2 4 1 44 281.383 5 ↓

Analogs

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Popular Name: (1R)-1-(1-ethylimidazol-2-yl)-1-(1-isoquinolyl)-N-methyl-methanamine (1R)-1-(1-ethylimidazol-2-yl)-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) 2.16 6.29 -26.05 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 6.82 -24.46 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 9.01 -80.67 3 4 2 45 268.364 4 ↓

Analogs

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Popular Name: (1S)-1-(1-ethylimidazol-2-yl)-1-(1-isoquinolyl)-N-methyl-methanamine (1S)-1-(1-ethylimidazol-2-yl)-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) 2.16 6.23 -29.31 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 6.94 -25.85 2 4 1 44 267.356 4 ↓
Mid Mid (pH 6-8) 2.16 7.4 -82.58 3 4 2 45 268.364 4 ↓

Analogs

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Popular Name: N-[(S)-(1-ethylimidazol-2-yl)-(1-isoquinolyl)methyl]ethanamine N-[(S)-(1-ethylimidazol-2-yl)-(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) 2.54 9.38 -27.47 2 4 1 44 281.383 5 ↓
Mid Mid (pH 6-8) 2.54 8.72 -8.16 1 4 0 43 280.375 5 ↓
Mid Mid (pH 6-8) 2.54 7.96 -36.19 2 4 1 47 281.383 5 ↓

Analogs

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Popular Name: N-[(R)-(1-ethylimidazol-2-yl)-(1-isoquinolyl)methyl]ethanamine N-[(R)-(1-ethylimidazol-2-yl)-(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) 2.54 7.26 -28.54 2 4 1 44 281.383 5 ↓
Mid Mid (pH 6-8) 2.54 8.62 -82.01 3 4 2 45 282.391 5 ↓
Mid Mid (pH 6-8) 2.54 6.76 -12.7 1 4 0 43 280.375 5 ↓

Parameters Provided:

ring.id = 345672
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 = 345672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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