UCSF
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Analogs

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Popular Name: 3-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(2S,6R)-2,6-dimethylpipera…

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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) -0.84 -0.63 -44.41 3 6 1 69 241.315 3 ↓
Hi High (pH 8-9.5) -0.84 -1.95 -9.14 2 6 0 65 240.307 3 ↓

Analogs

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Popular Name: 3-[2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(2S,6S)-2,6-dimethylpipera…

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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) -0.84 -0.4 -44.23 3 6 1 69 241.315 3 ↓
Hi High (pH 8-9.5) -0.84 -1.58 -9.52 2 6 0 65 240.307 3 ↓

Analogs

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Popular Name: 3-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(2R,6R)-2,6-dimethylpipera…

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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) -0.84 -0.39 -44.53 3 6 1 69 241.315 3 ↓
Hi High (pH 8-9.5) -0.84 -1.56 -9.44 2 6 0 65 240.307 3 ↓

Analogs

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Popular Name: 3-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-5,5-dimethyl-imidazolidine-2,4-dione 3-[2-[(2S,6R)-2,6-dimethylpipera…

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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) -0.03 0.76 -42.99 3 6 1 69 269.369 3 ↓
Hi High (pH 8-9.5) -0.03 -0.57 -7.34 2 6 0 65 268.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(2S,6S)-2,6-dimethylpiperazin-1-yl]ethyl]-5,5-dimethyl-imidazolidine-2,4-dione 3-[2-[(2S,6S)-2,6-dimethylpipera…

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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) -0.03 0.97 -42.74 3 6 1 69 269.369 3 ↓
Hi High (pH 8-9.5) -0.03 -0.2 -7.68 2 6 0 65 268.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-5,5-dimethyl-imidazolidine-2,4-dione 3-[2-[(2R,6R)-2,6-dimethylpipera…

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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) -0.03 0.99 -42.93 3 6 1 69 269.369 3 ↓
Hi High (pH 8-9.5) -0.03 -0.17 -7.61 2 6 0 65 268.361 3 ↓

Analogs

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Popular Name: 3-[2-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(3R)-3-ethyl-4-(2-methoxye…

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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) -0.05 2.05 -36.37 2 7 1 66 299.395 7 ↓
Mid Mid (pH 6-8) -0.05 2.15 -36.29 2 7 1 66 299.395 7 ↓
Mid Mid (pH 6-8) -0.05 -0.11 -10.58 1 7 0 65 298.387 7 ↓

Analogs

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Popular Name: 3-[2-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(3S)-3-ethyl-4-(2-methoxye…

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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) -0.05 1.77 -36.24 2 7 1 66 299.395 7 ↓
Mid Mid (pH 6-8) -0.05 1.78 -38.6 2 7 1 66 299.395 7 ↓
Mid Mid (pH 6-8) -0.05 -0.47 -10.97 1 7 0 65 298.387 7 ↓

Analogs

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Popular Name: 3-[2-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(3S)-4-(2-ethoxyethyl)-3-m…

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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) -0.21 2.11 -36.16 2 7 1 66 299.395 7 ↓
Mid Mid (pH 6-8) -0.21 2.12 -38.5 2 7 1 66 299.395 7 ↓
Mid Mid (pH 6-8) -0.21 -0.12 -11.05 1 7 0 65 298.387 7 ↓

Analogs

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Popular Name: 3-[2-[4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[4-[(2S)-2-hydroxy-3,3-dime…

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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) 0.16 0.99 -41.03 3 7 1 77 313.422 6 ↓
Mid Mid (pH 6-8) 0.16 1.01 -39.12 3 7 1 77 313.422 6 ↓
Mid Mid (pH 6-8) 0.16 -1.25 -11.05 2 7 0 76 312.414 6 ↓

Analogs

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Popular Name: 3-[2-[4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[4-[(2R)-2-hydroxy-3,3-dime…

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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) 0.16 0.98 -41.28 3 7 1 77 313.422 6 ↓
Mid Mid (pH 6-8) 0.16 0.99 -38.81 3 7 1 77 313.422 6 ↓
Mid Mid (pH 6-8) 0.16 -1.27 -10.88 2 7 0 76 312.414 6 ↓

Analogs

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Popular Name: 3-[2-[(3R)-4-(2-ethoxyethyl)-3-ethyl-piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(3R)-4-(2-ethoxyethyl)-3-e…

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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) 0.32 3.03 -36.48 2 7 1 66 313.422 8 ↓
Mid Mid (pH 6-8) 0.32 3.13 -36.11 2 7 1 66 313.422 8 ↓
Mid Mid (pH 6-8) 0.32 0.87 -10.42 1 7 0 65 312.414 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3S)-4-(2-ethoxyethyl)-3-ethyl-piperazin-1-yl]ethyl]imidazolidine-2,4-dione 3-[2-[(3S)-4-(2-ethoxyethyl)-3-e…

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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) 0.32 2.74 -36.32 2 7 1 66 313.422 8 ↓
Mid Mid (pH 6-8) 0.32 2.76 -38.42 2 7 1 66 313.422 8 ↓
Mid Mid (pH 6-8) 0.32 0.5 -10.93 1 7 0 65 312.414 8 ↓

Analogs

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Popular Name: 3-[2-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]ethyl]-5,5-dimethyl-imidazolidine-2,4-dione 3-[2-[(3R)-4-(2-methoxyethyl)-3-…

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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) 0.22 2.86 -34.42 2 7 1 66 313.422 6 ↓
Mid Mid (pH 6-8) 0.22 0.68 -8.83 1 7 0 65 312.414 6 ↓
Mid Mid (pH 6-8) 0.22 2.94 -34.77 2 7 1 66 313.422 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]ethyl]-5,5-dimethyl-imidazolidine-2,4-dione 3-[2-[(3S)-4-(2-methoxyethyl)-3-…

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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) 0.22 2.53 -34.46 2 7 1 66 313.422 6 ↓
Mid Mid (pH 6-8) 0.22 2.53 -37.13 2 7 1 66 313.422 6 ↓
Mid Mid (pH 6-8) 0.22 0.29 -9.22 1 7 0 65 312.414 6 ↓

Parameters Provided:

ring.id = 285957
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 = 285957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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