UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(ethylamino)-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (3R)-3-(ethylamino)-1-[(2-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) -0.26 4.06 -43.92 2 5 1 63 235.311 4 ↓
Hi High (pH 8-9.5) -0.26 2.86 -7.73 1 5 0 58 234.303 4 ↓

Analogs

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Popular Name: (3S)-3-(ethylamino)-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (3S)-3-(ethylamino)-1-[(2-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) -0.26 4.11 -40.92 2 5 1 63 235.311 4 ↓
Hi High (pH 8-9.5) -0.26 2.85 -9.83 1 5 0 58 234.303 4 ↓

Analogs

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Popular Name: (3R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-(propylamino)pyrrolidin-2-one (3R)-1-[(2-methylpyrimidin-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) 0.25 4.82 -44.86 2 5 1 63 249.338 5 ↓
Hi High (pH 8-9.5) 0.25 3.62 -7.67 1 5 0 58 248.33 5 ↓

Analogs

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Popular Name: (3S)-1-[(2-methylpyrimidin-4-yl)methyl]-3-(propylamino)pyrrolidin-2-one (3S)-1-[(2-methylpyrimidin-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) 0.25 4.88 -41.72 2 5 1 63 249.338 5 ↓
Hi High (pH 8-9.5) 0.25 3.62 -9.83 1 5 0 58 248.33 5 ↓

Analogs

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Popular Name: (3S)-3-(methylamino)-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (3S)-3-(methylamino)-1-[(2-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) -0.63 3.22 -49.86 2 5 1 63 221.284 3 ↓
Hi High (pH 8-9.5) -0.63 1.93 -13.99 1 5 0 58 220.276 3 ↓

Analogs

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Popular Name: (3R)-3-(methylamino)-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (3R)-3-(methylamino)-1-[(2-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) -0.63 3.28 -45.12 2 5 1 63 221.284 3 ↓
Hi High (pH 8-9.5) -0.63 1.93 -16.56 1 5 0 58 220.276 3 ↓

Analogs

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Popular Name: (3S)-3-amino-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (3S)-3-amino-1-[(2-methylpyrimid…

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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) -1.54 1.44 -54.64 3 5 1 74 207.257 2 ↓
Hi High (pH 8-9.5) -1.54 1.13 -14.03 2 5 0 72 206.249 2 ↓

Analogs

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Popular Name: (3R)-3-amino-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (3R)-3-amino-1-[(2-methylpyrimid…

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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) -1.54 1.43 -49.74 3 5 1 74 207.257 2 ↓
Hi High (pH 8-9.5) -1.54 1.14 -15.6 2 5 0 72 206.249 2 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(2-methylpyrim…

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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) -1.05 0.8 -14.49 1 5 0 66 207.233 2 ↓

Analogs

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Popular Name: (4S)-4-hydroxy-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-one (4S)-4-hydroxy-1-[(2-methylpyrim…

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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) -1.05 0.81 -15.35 1 5 0 66 207.233 2 ↓

Parameters Provided:

ring.id = 14139
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 = 14139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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