UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]-4-methyl-piperazine-2,3-dione 1-[(2R)-2-cyclopropyl-2-(methyla…

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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) -0.48 4.18 -45.23 2 5 1 57 226.3 4 ↓
Hi High (pH 8-9.5) -0.48 3.34 -15.55 1 5 0 53 225.292 4 ↓

Analogs

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Popular Name: 1-[(2S)-2-cyclopropyl-2-(methylamino)ethyl]-4-methyl-piperazine-2,3-dione 1-[(2S)-2-cyclopropyl-2-(methyla…

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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) -0.48 4.51 -56.35 2 5 1 57 226.3 4 ↓
Hi High (pH 8-9.5) -0.48 3.59 -15.88 1 5 0 53 225.292 4 ↓

Analogs

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Popular Name: 1-[(2R)-2-amino-2-cyclopropyl-ethyl]-4-methyl-piperazine-2,3-dione 1-[(2R)-2-amino-2-cyclopropyl-et…

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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) -1.39 2.85 -60.19 3 5 1 68 212.273 3 ↓
Hi High (pH 8-9.5) -1.39 2.39 -16.75 2 5 0 67 211.265 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-amino-2-cyclopropyl-ethyl]-4-methyl-piperazine-2,3-dione 1-[(2S)-2-amino-2-cyclopropyl-et…

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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) -1.39 3.1 -44.76 3 5 1 68 212.273 3 ↓
Hi High (pH 8-9.5) -1.39 2.8 -14.61 2 5 0 67 211.265 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-hydroxy-ethyl]-4-methyl-piperazine-2,3-dione 1-[(2R)-2-cyclopropyl-2-hydroxy-…

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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) -0.90 1.98 -18.93 1 5 0 61 212.249 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-cyclopropyl-2-hydroxy-ethyl]-4-methyl-piperazine-2,3-dione 1-[(2S)-2-cyclopropyl-2-hydroxy-…

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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) -0.90 2.94 -17.23 1 5 0 61 212.249 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-cyclopropyl-2-(ethylamino)ethyl]-4-methyl-piperazine-2,3-dione 1-[(2R)-2-cyclopropyl-2-(ethylam…

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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) -0.11 5.2 -43.67 2 5 1 57 240.327 5 ↓
Hi High (pH 8-9.5) -0.11 4.68 -15.98 1 5 0 53 239.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-cyclopropyl-2-(ethylamino)ethyl]-4-methyl-piperazine-2,3-dione 1-[(2S)-2-cyclopropyl-2-(ethylam…

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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) -0.11 5.31 -53.66 2 5 1 57 240.327 5 ↓
Hi High (pH 8-9.5) -0.11 4.51 -15.76 1 5 0 53 239.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-cyclopropyl-2-(propylamino)ethyl]-4-methyl-piperazine-2,3-dione 1-[(2R)-2-cyclopropyl-2-(propyla…

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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 5.96 -44.25 2 5 1 57 254.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-cyclopropyl-2-(propylamino)ethyl]-4-methyl-piperazine-2,3-dione 1-[(2S)-2-cyclopropyl-2-(propyla…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.25 -56.42 2 5 1 57 254.354 6 ↓

Parameters Provided:

ring.id = 247417
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 = 247417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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