UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[(5-methylpyrazin-2-yl)methyl]-5-oxo-pyrrolidine-3-carboxylic (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) -0.44 3.71 -45.84 0 6 -1 86 234.235 3 ↓
Lo Low (pH 4.5-6) -0.44 1.7 -14.4 1 6 0 83 235.243 3 ↓

Analogs

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Popular Name: (3S)-1-[(5-methylpyrazin-2-yl)methyl]-5-oxo-pyrrolidine-3-carboxylic (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) -0.44 3.66 -53.13 0 6 -1 86 234.235 3 ↓
Lo Low (pH 4.5-6) -0.44 1.71 -18.59 1 6 0 83 235.243 3 ↓

Analogs

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Popular Name: (3R)-3-(ethylamino)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (3R)-3-(ethylamino)-1-[(5-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) 0.10 3.03 -43.85 2 5 1 63 235.311 4 ↓
Hi High (pH 8-9.5) 0.10 1.84 -8.91 1 5 0 58 234.303 4 ↓

Analogs

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Popular Name: (3S)-3-(ethylamino)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (3S)-3-(ethylamino)-1-[(5-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) 0.10 3.09 -40.65 2 5 1 63 235.311 4 ↓
Hi High (pH 8-9.5) 0.10 1.83 -11.21 1 5 0 58 234.303 4 ↓

Analogs

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Popular Name: (3R)-1-[(5-methylpyrazin-2-yl)methyl]-3-(propylamino)pyrrolidin-2-one (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) 0.60 3.8 -44.81 2 5 1 63 249.338 5 ↓
Hi High (pH 8-9.5) 0.60 2.6 -8.8 1 5 0 58 248.33 5 ↓

Analogs

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Popular Name: (3S)-1-[(5-methylpyrazin-2-yl)methyl]-3-(propylamino)pyrrolidin-2-one (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) 0.60 3.85 -41.5 2 5 1 63 249.338 5 ↓
Hi High (pH 8-9.5) 0.60 2.59 -11.22 1 5 0 58 248.33 5 ↓

Analogs

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Popular Name: (3S)-3-(methylamino)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (3S)-3-(methylamino)-1-[(5-methy…

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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) -0.28 2.2 -48.34 2 5 1 63 221.284 3 ↓
Hi High (pH 8-9.5) -0.28 0.91 -12.67 1 5 0 58 220.276 3 ↓

Analogs

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Popular Name: (3R)-3-(methylamino)-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (3R)-3-(methylamino)-1-[(5-methy…

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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) -0.28 2.26 -44.03 2 5 1 63 221.284 3 ↓
Hi High (pH 8-9.5) -0.28 0.91 -15.1 1 5 0 58 220.276 3 ↓

Analogs

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Popular Name: (3S)-3-amino-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (3S)-3-amino-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) -1.19 0.42 -53.17 3 5 1 74 207.257 2 ↓
Hi High (pH 8-9.5) -1.19 0.1 -12.73 2 5 0 72 206.249 2 ↓

Analogs

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Popular Name: (3R)-3-amino-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (3R)-3-amino-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) -1.19 0.41 -48.64 3 5 1 74 207.257 2 ↓
Hi High (pH 8-9.5) -1.19 0.12 -14.2 2 5 0 72 206.249 2 ↓

Analogs

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Popular Name: (4R)-4-amino-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (4R)-4-amino-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) -1.19 0.43 -63.48 3 5 1 74 207.257 2 ↓
Hi High (pH 8-9.5) -1.19 0.14 -12.56 2 5 0 72 206.249 2 ↓

Analogs

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Popular Name: (4S)-4-amino-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (4S)-4-amino-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) -1.19 0.44 -57.44 3 5 1 74 207.257 2 ↓
Hi High (pH 8-9.5) -1.19 0.16 -13.39 2 5 0 72 206.249 2 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(5-methylpyraz…

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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) -0.70 -0.22 -13.24 1 5 0 66 207.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-hydroxy-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidin-2-one (4S)-4-hydroxy-1-[(5-methylpyraz…

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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) -0.70 -0.21 -14.26 1 5 0 66 207.233 2 ↓

Parameters Provided:

ring.id = 210142
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 = 210142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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