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Analogs

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Popular Name: (1R)-1-(2-pyridyl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1R)-1-(2-pyridyl)-N-(2-pyrrolid…

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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) 1.32 6.68 -107.1 3 3 2 34 221.348 5 ↓
Mid Mid (pH 6-8) 1.32 5.35 -34.27 2 3 1 29 220.34 5 ↓
Mid Mid (pH 6-8) 1.32 4.24 -33.19 2 3 1 33 220.34 5 ↓

Analogs

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Popular Name: (1S)-1-(2-pyridyl)-N-(2-pyrrolidin-1-ylethyl)ethanamine (1S)-1-(2-pyridyl)-N-(2-pyrrolid…

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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) 1.32 6.68 -107.09 3 3 2 34 221.348 5 ↓
Mid Mid (pH 6-8) 1.32 5.37 -33.62 2 3 1 29 220.34 5 ↓
Mid Mid (pH 6-8) 1.32 4.24 -33.25 2 3 1 33 220.34 5 ↓

Analogs

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Popular Name: 2-[(2R)-2-ethylpyrrolidin-1-yl]-N-(2-pyridylmethyl)ethanamine 2-[(2R)-2-ethylpyrrolidin-1-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) 1.62 5.94 -31.74 2 3 1 29 234.367 6 ↓
Mid Mid (pH 6-8) 1.62 7.3 -111.27 3 3 2 34 235.375 6 ↓

Analogs

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Popular Name: 2-[(2S)-2-ethylpyrrolidin-1-yl]-N-(2-pyridylmethyl)ethanamine 2-[(2S)-2-ethylpyrrolidin-1-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) 1.62 5.44 -33.06 2 3 1 29 234.367 6 ↓
Mid Mid (pH 6-8) 1.62 6.8 -113.16 3 3 2 34 235.375 6 ↓

Analogs

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Popular Name: 2-[(2R)-2-methylpyrrolidin-1-yl]-N-(2-pyridylmethyl)ethanamine 2-[(2R)-2-methylpyrrolidin-1-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) 1.09 5.17 -31.97 2 3 1 29 220.34 5 ↓
Hi High (pH 8-9.5) 1.09 4.29 -37.41 2 3 1 33 220.34 5 ↓
Mid Mid (pH 6-8) 1.09 6.54 -110.79 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: 2-[(2S)-2-methylpyrrolidin-1-yl]-N-(2-pyridylmethyl)ethanamine 2-[(2S)-2-methylpyrrolidin-1-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) 1.09 4.81 -32.58 2 3 1 29 220.34 5 ↓
Hi High (pH 8-9.5) 1.09 3.89 -37.45 2 3 1 33 220.34 5 ↓
Mid Mid (pH 6-8) 1.09 6.17 -110.96 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: 2-[(3R)-3-methylpyrrolidin-1-yl]-N-(2-pyridylmethyl)ethanamine 2-[(3R)-3-methylpyrrolidin-1-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) 1.23 5.13 -33.84 2 3 1 29 220.34 5 ↓
Mid Mid (pH 6-8) 1.23 6.5 -113.2 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: 2-[(3S)-3-methylpyrrolidin-1-yl]-N-(2-pyridylmethyl)ethanamine 2-[(3S)-3-methylpyrrolidin-1-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) 1.23 5.15 -33.96 2 3 1 29 220.34 5 ↓
Mid Mid (pH 6-8) 1.23 6.53 -113.25 3 3 2 34 221.348 5 ↓

Analogs

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Popular Name: (3R)-N,N-dimethyl-1-[2-(2-pyridylmethylamino)ethyl]pyrrolidin-3-amine (3R)-N,N-dimethyl-1-[2-(2-pyridy…

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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) 0.50 4.54 -87 3 4 2 37 250.39 6 ↓
Hi High (pH 8-9.5) 0.50 2.13 -38.77 2 4 1 36 249.382 6 ↓
Hi High (pH 8-9.5) 0.50 0.77 -4.18 1 4 0 31 248.374 6 ↓

Analogs

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Popular Name: (3S)-N,N-dimethyl-1-[2-(2-pyridylmethylamino)ethyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[2-(2-pyridy…

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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) 0.50 4.59 -87.51 3 4 2 37 250.39 6 ↓
Hi High (pH 8-9.5) 0.50 2.22 -39.24 2 4 1 36 249.382 6 ↓
Hi High (pH 8-9.5) 0.50 0.86 -4.22 1 4 0 31 248.374 6 ↓

Analogs

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Popular Name: (3R)-N,N-diethyl-1-[2-(2-pyridylmethylamino)ethyl]pyrrolidin-3-amine (3R)-N,N-diethyl-1-[2-(2-pyridyl…

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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) 1.26 5.59 -86.18 3 4 2 37 278.444 8 ↓
Hi High (pH 8-9.5) 1.26 2.1 -3.54 1 4 0 31 276.428 8 ↓
Hi High (pH 8-9.5) 1.26 3.46 -38.43 2 4 1 36 277.436 8 ↓

Analogs

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Popular Name: (3S)-N,N-diethyl-1-[2-(2-pyridylmethylamino)ethyl]pyrrolidin-3-amine (3S)-N,N-diethyl-1-[2-(2-pyridyl…

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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) 1.26 5.62 -86.62 3 4 2 37 278.444 8 ↓
Hi High (pH 8-9.5) 1.26 3.43 -38.13 2 4 1 36 277.436 8 ↓
Hi High (pH 8-9.5) 1.26 2.07 -3.59 1 4 0 31 276.428 8 ↓

Analogs

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Popular Name: N-[(5-bromo-2-pyridyl)methyl]-2-pyrrolidin-1-yl-ethanamine N-[(5-bromo-2-pyridyl)methyl]-2-…

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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) 1.74 5.07 -35.94 2 3 1 29 285.209 5 ↓
Mid Mid (pH 6-8) 1.74 4.08 -41.16 2 3 1 33 285.209 5 ↓
Mid Mid (pH 6-8) 1.74 6.45 -117.55 3 3 2 34 286.217 5 ↓

Analogs

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Popular Name: (2S)-N-[(6-methoxy-2-pyridyl)methyl]-1-pyrrolidin-1-yl-propan-2-amine (2S)-N-[(6-methoxy-2-pyridyl)met…

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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) 1.49 5.23 -113.56 3 4 2 43 251.374 6 ↓
Mid Mid (pH 6-8) 1.49 3.16 -35.93 2 4 1 42 250.366 6 ↓
Mid Mid (pH 6-8) 1.49 3.96 -33.42 2 4 1 39 250.366 6 ↓

Analogs

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Popular Name: (2R)-N-[(6-methoxy-2-pyridyl)methyl]-1-pyrrolidin-1-yl-propan-2-amine (2R)-N-[(6-methoxy-2-pyridyl)met…

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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) 1.49 4.91 -113.68 3 4 2 43 251.374 6 ↓
Mid Mid (pH 6-8) 1.49 5.17 -34.99 2 4 1 39 250.366 6 ↓
Mid Mid (pH 6-8) 1.49 2.8 -39.26 2 4 1 42 250.366 6 ↓

Analogs

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Popular Name: N-[(6-methoxy-2-pyridyl)methyl]-2-pyrrolidin-1-yl-ethanamine N-[(6-methoxy-2-pyridyl)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) 1.16 3.02 -36.5 2 4 1 39 236.339 6 ↓
Mid Mid (pH 6-8) 1.16 1.94 -41 2 4 1 42 236.339 6 ↓
Mid Mid (pH 6-8) 1.16 4.39 -116.76 3 4 2 43 237.347 6 ↓

Parameters Provided:

ring.id = 24734
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 = 24734 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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