UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-ethanamine 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) 0.31 4.02 -38.04 2 4 1 34 209.317 5 ↓
Mid Mid (pH 6-8) 0.31 2.9 -43.99 2 4 1 38 209.317 5 ↓
Mid Mid (pH 6-8) 0.31 5.44 -118.69 3 4 2 39 210.325 5 ↓

Analogs

45691632
45691632
45691635
45691635

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Popular Name: 2-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine 2-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) 0.75 5.03 -39.27 2 4 1 34 237.371 5 ↓
Mid Mid (pH 6-8) 0.75 3.91 -44.24 2 4 1 38 237.371 5 ↓
Mid Mid (pH 6-8) 0.75 6.44 -121.53 3 4 2 39 238.379 5 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-ethanamine 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) 0.68 3.86 -37.45 3 4 1 45 223.344 5 ↓
Mid Mid (pH 6-8) 0.68 2.78 -42.52 3 4 1 49 223.344 5 ↓
Mid Mid (pH 6-8) 0.68 5.23 -118.77 4 4 2 50 224.352 5 ↓

Analogs

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Popular Name: (2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-pyrrolidin-1-yl-butan-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) 1.79 6.48 -34.15 3 4 1 45 265.425 6 ↓
Mid Mid (pH 6-8) 1.79 7.2 -118.92 4 4 2 50 266.433 6 ↓
Mid Mid (pH 6-8) 1.79 5.43 -41.7 3 4 1 49 265.425 6 ↓

Analogs

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Popular Name: (2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-2-pyrrolidin-1-yl-butan-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) 1.79 6.85 -33.09 3 4 1 45 265.425 6 ↓
Mid Mid (pH 6-8) 1.79 7.3 -117.65 4 4 2 50 266.433 6 ↓
Mid Mid (pH 6-8) 1.79 4.64 -41.04 3 4 1 49 265.425 6 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-ethanamine 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) 1.49 6.18 -35.94 2 4 1 34 251.398 6 ↓
Mid Mid (pH 6-8) 1.49 5.09 -41.48 2 4 1 38 251.398 6 ↓
Mid Mid (pH 6-8) 1.49 7.54 -116.3 3 4 2 39 252.406 6 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-ethanamine 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) 1.59 5.99 -37.35 2 4 1 34 251.398 6 ↓
Mid Mid (pH 6-8) 1.59 4.91 -43.37 2 4 1 38 251.398 6 ↓
Mid Mid (pH 6-8) 1.59 7.36 -120.87 3 4 2 39 252.406 6 ↓

Analogs

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Popular Name: (2S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-3-methyl-2-pyrrolidin-1-yl-butan-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) 2.60 7.65 -31.74 2 4 1 34 293.479 7 ↓
Mid Mid (pH 6-8) 2.60 9.01 -117.58 3 4 2 39 294.487 7 ↓
Mid Mid (pH 6-8) 2.60 7.63 -41.17 2 4 1 38 293.479 7 ↓

Analogs

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Popular Name: (2R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-3-methyl-2-pyrrolidin-1-yl-butan-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) 2.60 9.2 -31.83 2 4 1 34 293.479 7 ↓
Mid Mid (pH 6-8) 2.60 9.73 -113.86 3 4 2 39 294.487 7 ↓
Mid Mid (pH 6-8) 2.60 7.46 -39.27 2 4 1 38 293.479 7 ↓

Analogs

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Popular Name: (2R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-methyl-2-pyrrolidin-1-yl-butan-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) 2.69 7.81 -35.35 2 4 1 34 293.479 7 ↓
Mid Mid (pH 6-8) 2.69 9.41 -120.24 3 4 2 39 294.487 7 ↓
Mid Mid (pH 6-8) 2.69 7.42 -41.96 2 4 1 38 293.479 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-methyl-2-pyrrolidin-1-yl-butan-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) 2.69 8.98 -33.31 2 4 1 34 293.479 7 ↓
Mid Mid (pH 6-8) 2.69 9.31 -120.97 3 4 2 39 294.487 7 ↓
Mid Mid (pH 6-8) 2.69 6.77 -41.62 2 4 1 38 293.479 7 ↓

Parameters Provided:

ring.id = 24801
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 = 24801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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