UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone 2-[4-(2,2-difluoroethyl)piperazi…

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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) 2.18 5.37 -15.53 0 6 0 45 397.466 7 ↓
Lo Low (pH 4.5-6) 2.18 7.49 -40.57 1 6 1 46 398.474 7 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone 2-[4-(2,2-difluoroethyl)piperazi…

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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) 2.18 5.43 -15.29 0 6 0 45 397.466 7 ↓
Lo Low (pH 4.5-6) 2.18 7.57 -40.92 1 6 1 46 398.474 7 ↓

Analogs

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Popular Name: 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone 1-[(2S)-2-(2,5-dimethoxyphenyl)p…

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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) 1.61 6.59 -40.46 1 6 1 46 348.467 5 ↓
Hi High (pH 8-9.5) 1.61 4.21 -12.46 0 6 0 45 347.459 5 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone 2-[4-(2-hydroxyethyl)piperazin-1…

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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) 0.99 2.34 -12.82 1 6 0 56 347.459 6 ↓
Mid Mid (pH 6-8) 0.99 4.7 -37.75 2 6 1 57 348.467 6 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone 2-[4-(2-hydroxyethyl)piperazin-1…

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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) 0.99 2.4 -12.34 1 6 0 56 347.459 6 ↓
Mid Mid (pH 6-8) 0.99 4.72 -37.61 2 6 1 57 348.467 6 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone 2-[4-(2-hydroxyethyl)piperazin-1…

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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) 0.97 2.35 -13.7 1 6 0 56 347.459 6 ↓
Mid Mid (pH 6-8) 0.97 4.7 -38.61 2 6 1 57 348.467 6 ↓

Analogs

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Popular Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone 2-[4-(2-hydroxyethyl)piperazin-1…

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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) 0.97 2.34 -13.64 1 6 0 56 347.459 6 ↓
Mid Mid (pH 6-8) 0.97 4.7 -38.8 2 6 1 57 348.467 6 ↓

Analogs

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Popular Name: 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2S)-2-(3-chlorophenyl)pyrrol…

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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) 1.63 6.28 -42.25 2 4 1 40 308.833 3 ↓
Hi High (pH 8-9.5) 1.63 4.9 -9.08 1 4 0 36 307.825 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2R)-2-(3-chlorophenyl)pyrrol…

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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) 1.63 6.28 -42.21 2 4 1 40 308.833 3 ↓
Hi High (pH 8-9.5) 1.63 4.91 -8.95 1 4 0 36 307.825 3 ↓

Analogs

49092530
49092530
49092533
49092533

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Popular Name: 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2S)-2-(2-chlorophenyl)pyrrol…

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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) 1.60 6.14 -44.17 2 4 1 40 308.833 3 ↓
Hi High (pH 8-9.5) 1.60 4.78 -9.42 1 4 0 36 307.825 3 ↓

Analogs

49092530
49092530
49092533
49092533

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Popular Name: 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2R)-2-(2-chlorophenyl)pyrrol…

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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) 1.60 6.22 -43.47 2 4 1 40 308.833 3 ↓
Hi High (pH 8-9.5) 1.60 4.86 -9.63 1 4 0 36 307.825 3 ↓

Analogs

49092541
49092541
49092544
49092544

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Popular Name: 1-[(2S)-2-(o-tolyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2S)-2-(o-tolyl)pyrrolidin-1-…

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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) 1.38 6.25 -42.69 2 4 1 40 288.415 3 ↓
Hi High (pH 8-9.5) 1.38 4.88 -9.55 1 4 0 36 287.407 3 ↓

Analogs

49092541
49092541
49092544
49092544

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(o-tolyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2R)-2-(o-tolyl)pyrrolidin-1-…

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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) 1.38 6.28 -42.82 2 4 1 40 288.415 3 ↓
Hi High (pH 8-9.5) 1.38 4.92 -9.64 1 4 0 36 287.407 3 ↓

Analogs

48581413
48581413
48581416
48581416
49092554
49092554
49092557
49092557

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Popular Name: 1-[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2S)-2-(3-bromophenyl)pyrroli…

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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 6.38 -42.11 2 4 1 40 353.284 3 ↓
Hi High (pH 8-9.5) 1.76 5.01 -8.95 1 4 0 36 352.276 3 ↓

Analogs

48581413
48581413
48581416
48581416
49092554
49092554
49092557
49092557

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Popular Name: 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-2-piperazin-1-yl-ethanone 1-[(2R)-2-(3-bromophenyl)pyrroli…

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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 6.38 -42.14 2 4 1 40 353.284 3 ↓
Hi High (pH 8-9.5) 1.76 5.02 -8.91 1 4 0 36 352.276 3 ↓

Parameters Provided:

ring.id = 173806
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 = 173806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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