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Popular Name: (3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine (3S)-1-[(5-methylpyrazin-2-yl)me…

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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) -0.51 -0.7 -48.66 3 4 1 57 193.274 2 ↓
Lo Low (pH 4.5-6) -0.51 1.79 -117.51 4 4 2 58 194.282 2 ↓

Analogs

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Popular Name: (3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine (3R)-1-[(5-methylpyrazin-2-yl)me…

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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) -0.51 -0.68 -47.82 3 4 1 57 193.274 2 ↓
Lo Low (pH 4.5-6) -0.51 1.63 -116.25 4 4 2 58 194.282 2 ↓

Analogs

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Popular Name: (3S)-N-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine (3S)-N-methyl-1-[(5-methylpyrazi…

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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) 0.40 2.33 -35.64 2 4 1 42 207.301 3 ↓
Hi High (pH 8-9.5) 0.40 1.05 -43.38 2 4 1 46 207.301 3 ↓
Hi High (pH 8-9.5) 0.40 -0.16 -5.4 1 4 0 41 206.293 3 ↓

Analogs

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Popular Name: (3R)-N-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine (3R)-N-methyl-1-[(5-methylpyrazi…

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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) 0.40 2.17 -35.11 2 4 1 42 207.301 3 ↓
Hi High (pH 8-9.5) 0.40 1.1 -42.71 2 4 1 46 207.301 3 ↓
Hi High (pH 8-9.5) 0.40 -0.15 -5.39 1 4 0 41 206.293 3 ↓

Analogs

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Popular Name: (3R)-N-ethyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine (3R)-N-ethyl-1-[(5-methylpyrazin…

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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) 0.78 3.47 -36.59 2 4 1 42 221.328 4 ↓
Hi High (pH 8-9.5) 0.78 2.22 -41.16 2 4 1 46 221.328 4 ↓
Hi High (pH 8-9.5) 0.78 1.01 -5.04 1 4 0 41 220.32 4 ↓

Analogs

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Popular Name: (3S)-N-ethyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-amine (3S)-N-ethyl-1-[(5-methylpyrazin…

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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) 0.78 3.13 -35.44 2 4 1 42 221.328 4 ↓
Hi High (pH 8-9.5) 0.78 1.91 -41.8 2 4 1 46 221.328 4 ↓
Hi High (pH 8-9.5) 0.78 0.71 -5.27 1 4 0 41 220.32 4 ↓

Analogs

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Popular Name: (3R)-1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-pyrrolidin-3-amine (3R)-1-[(5-methylpyrazin-2-yl)me…

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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) 1.28 2.98 -42.12 2 4 1 46 235.355 5 ↓
Hi High (pH 8-9.5) 1.28 4.23 -36.81 2 4 1 42 235.355 5 ↓
Hi High (pH 8-9.5) 1.28 1.77 -4.93 1 4 0 41 234.347 5 ↓

Analogs

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Popular Name: (3S)-1-[(5-methylpyrazin-2-yl)methyl]-N-propyl-pyrrolidin-3-amine (3S)-1-[(5-methylpyrazin-2-yl)me…

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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) 1.28 2.67 -42.78 2 4 1 46 235.355 5 ↓
Hi High (pH 8-9.5) 1.28 3.89 -35.63 2 4 1 42 235.355 5 ↓
Hi High (pH 8-9.5) 1.28 1.48 -5.2 1 4 0 41 234.347 5 ↓

Analogs

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Popular Name: [(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methanamine [(3R)-1-[(5-methylpyrazin-2-yl)m…

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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) -0.20 0 -49.1 3 4 1 57 207.301 3 ↓
Lo Low (pH 4.5-6) -0.20 2.49 -108.02 4 4 2 58 208.309 3 ↓

Analogs

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Popular Name: [(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methanamine [(3S)-1-[(5-methylpyrazin-2-yl)m…

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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) -0.20 0.03 -48.81 3 4 1 57 207.301 3 ↓
Lo Low (pH 4.5-6) -0.20 2.33 -107.23 4 4 2 58 208.309 3 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3R)-1-[(5-methylpy…

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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 3.66 -40.54 2 4 1 46 263.409 5 ↓
Lo Low (pH 4.5-6) 1.97 6.17 -103.6 3 4 2 47 264.417 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine 2-methyl-N-[[(3S)-1-[(5-methylpy…

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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 3.8 -39.86 2 4 1 46 263.409 5 ↓
Lo Low (pH 4.5-6) 1.97 6.31 -102.74 3 4 2 47 264.417 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3R)-1-[(5-methylpy…

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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 4.16 -44.28 2 4 1 46 263.409 6 ↓
Lo Low (pH 4.5-6) 1.55 6.65 -107.6 3 4 2 47 264.417 6 ↓

Analogs

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Popular Name: 2-methyl-N-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine 2-methyl-N-[[(3S)-1-[(5-methylpy…

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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 4.31 -43.5 2 4 1 46 263.409 6 ↓
Lo Low (pH 4.5-6) 1.55 6.82 -106.66 3 4 2 47 264.417 6 ↓

Analogs

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Popular Name: N-methyl-1-[(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3R)-1-[(5-methylpyr…

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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) 0.78 1.86 -43.98 2 4 1 46 221.328 4 ↓
Lo Low (pH 4.5-6) 0.78 4.36 -103.84 3 4 2 47 222.336 4 ↓

Analogs

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Popular Name: N-methyl-1-[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methanamine N-methyl-1-[(3S)-1-[(5-methylpyr…

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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) 0.78 2.01 -43.26 2 4 1 46 221.328 4 ↓
Lo Low (pH 4.5-6) 0.78 4.52 -103.05 3 4 2 47 222.336 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3S)-1-[(5-methylpyrazin-2-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) 0.81 3.04 -42.35 2 4 1 46 235.355 5 ↓
Lo Low (pH 4.5-6) 0.81 5.49 -103.59 3 4 2 47 236.363 5 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]ethanamine N-[[(3R)-1-[(5-methylpyrazin-2-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) 0.81 2.7 -43.07 2 4 1 46 235.355 5 ↓
Lo Low (pH 4.5-6) 0.81 5.11 -103.89 3 4 2 47 236.363 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3S)-1-[(5-methylpyrazin-2-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) 1.31 3.79 -43.28 2 4 1 46 249.382 6 ↓
Lo Low (pH 4.5-6) 1.31 6.25 -105.5 3 4 2 47 250.39 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine N-[[(3R)-1-[(5-methylpyrazin-2-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) 1.31 3.45 -43.99 2 4 1 46 249.382 6 ↓
Lo Low (pH 4.5-6) 1.31 5.86 -105.78 3 4 2 47 250.39 6 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3R)-1-[(5-methylpyrazin-2-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) 1.46 3.24 -41.99 2 4 1 46 249.382 5 ↓
Lo Low (pH 4.5-6) 1.46 5.73 -104.1 3 4 2 47 250.39 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-3-yl]methyl]propan-2-amine N-[[(3S)-1-[(5-methylpyrazin-2-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) 1.46 3.39 -41.28 2 4 1 46 249.382 5 ↓
Lo Low (pH 4.5-6) 1.46 5.9 -103.34 3 4 2 47 250.39 5 ↓

Analogs

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Popular Name: [(2R)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]methanol [(2R)-1-[(5-methylpyrazin-2-yl)m…

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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) 0.25 1.35 -34.86 2 4 1 50 208.285 3 ↓
Hi High (pH 8-9.5) 0.25 -0.46 -6.45 1 4 0 49 207.277 3 ↓

Analogs

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Popular Name: [(2S)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]methanol [(2S)-1-[(5-methylpyrazin-2-yl)m…

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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) 0.25 1.85 -33.84 2 4 1 50 208.285 3 ↓
Hi High (pH 8-9.5) 0.25 -0.22 -7.34 1 4 0 49 207.277 3 ↓

Parameters Provided:

ring.id = 9736
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 = 9736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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