UCSF
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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1-methylpyrazol-4-yl)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) 0.58 4.79 -38.3 2 4 1 34 223.344 6 ↓
Mid Mid (pH 6-8) 0.58 6.22 -108.7 3 4 2 39 224.352 6 ↓
Mid Mid (pH 6-8) 0.58 3.69 -44.55 2 4 1 38 223.344 6 ↓

Analogs

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Popular Name: 3-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine 3-pyrrolidin-1-yl-N-[(1,3,5-trim…

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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) 1.02 5.8 -39.28 2 4 1 34 251.398 6 ↓
Mid Mid (pH 6-8) 1.02 7.23 -111.01 3 4 2 39 252.406 6 ↓
Mid Mid (pH 6-8) 1.02 4.7 -44.93 2 4 1 38 251.398 6 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-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) 0.95 5.99 -108.27 4 4 2 50 238.379 6 ↓
Mid Mid (pH 6-8) 0.95 4.64 -37.11 3 4 1 45 237.371 6 ↓
Mid Mid (pH 6-8) 0.95 3.55 -43.42 3 4 1 49 237.371 6 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine (2R)-2-methyl-3-pyrrolidin-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) 1.50 6.65 -38.17 2 4 1 34 265.425 6 ↓
Mid Mid (pH 6-8) 1.50 7.9 -112.57 3 4 2 39 266.433 6 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine (2S)-2-methyl-3-pyrrolidin-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) 1.50 6.54 -37.21 2 4 1 34 265.425 6 ↓
Mid Mid (pH 6-8) 1.50 7.92 -107.33 3 4 2 39 266.433 6 ↓

Analogs

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Popular Name: (2R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2-methyl-3-pyrrolidin-1-yl-propan-1-amine (2R)-N-[(3-isopropyl-1-methyl-py…

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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) 2.33 7.46 -37.02 2 4 1 34 279.452 7 ↓
Mid Mid (pH 6-8) 2.33 8.82 -114.54 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: (2S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2-methyl-3-pyrrolidin-1-yl-propan-1-amine (2S)-N-[(3-isopropyl-1-methyl-py…

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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) 2.33 7.62 -36.89 2 4 1 34 279.452 7 ↓
Mid Mid (pH 6-8) 2.33 8.85 -108.4 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: (2S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-2-methyl-3-pyrrolidin-1-yl-propan-1-amine (2S)-N-[(1-tert-butylpyrazol-4-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) 2.24 7.8 -35.11 2 4 1 34 279.452 7 ↓
Mid Mid (pH 6-8) 2.24 9.02 -104.29 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: (2R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-2-methyl-3-pyrrolidin-1-yl-propan-1-amine (2R)-N-[(1-tert-butylpyrazol-4-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) 2.24 7.64 -35.67 2 4 1 34 279.452 7 ↓
Mid Mid (pH 6-8) 2.24 9 -110.83 3 4 2 39 280.46 7 ↓

Analogs

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Popular Name: (2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-3-pyrrolidin-1-yl-propan-1-amine (2R)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 1.43 5.44 -38.66 3 4 1 45 251.398 6 ↓
Mid Mid (pH 6-8) 1.43 6.69 -113.15 4 4 2 50 252.406 6 ↓

Analogs

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Popular Name: (2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-3-pyrrolidin-1-yl-propan-1-amine (2S)-N-[(3,5-dimethyl-1H-pyrazol…

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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) 1.43 5.32 -36.5 3 4 1 45 251.398 6 ↓
Mid Mid (pH 6-8) 1.43 6.71 -106.58 4 4 2 50 252.406 6 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(1-tert-butylpyrazol-4-yl)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) 1.76 8.3 -106.02 3 4 2 39 266.433 7 ↓
Mid Mid (pH 6-8) 1.76 6.96 -35.93 2 4 1 34 265.425 7 ↓
Mid Mid (pH 6-8) 1.76 5.86 -42.19 2 4 1 38 265.425 7 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-pyrrolidin-1-yl-propan-1-amine N-[(3-isopropyl-1-methyl-pyrazol…

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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) 1.86 8.13 -110.05 3 4 2 39 266.433 7 ↓
Mid Mid (pH 6-8) 1.86 6.77 -37.11 2 4 1 34 265.425 7 ↓
Mid Mid (pH 6-8) 1.86 5.68 -44.37 2 4 1 38 265.425 7 ↓

Parameters Provided:

ring.id = 25702
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 = 25702 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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