UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(o-tolyl)-5H-imidazol-4-one (5R)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.54 13.06 -10.83 0 7 0 58 482.584 6 ↓
Mid Mid (pH 6-8) 2.06 14.83 -20.04 1 7 0 68 482.584 6 ↓
Mid Mid (pH 6-8) 2.06 17.17 -73 2 7 1 69 483.592 6 ↓

Analogs

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Popular Name: (5S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(o-tolyl)-5H-imidazol-4-one (5S)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.54 14.25 -13.43 1 7 0 59 483.592 6 ↓
Lo Low (pH 4.5-6) 4.54 16.46 -69.67 2 7 0 60 484.6 6 ↓

Analogs

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Popular Name: (5R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(p-tolyl)-5H-imidazol-4-one (5R)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.58 13.86 -14.28 1 7 0 59 483.592 6 ↓
Mid Mid (pH 6-8) 2.11 14.55 -19.03 1 7 0 68 482.584 6 ↓
Mid Mid (pH 6-8) 2.11 16.87 -71.74 2 7 1 69 483.592 6 ↓

Analogs

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Popular Name: (5S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(p-tolyl)-5H-imidazol-4-one (5S)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.58 12.81 -10.47 0 7 0 58 482.584 6 ↓

Analogs

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Popular Name: (5R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(3,4-dimethylphenyl)-5H-imidazol-4- (5R)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.96 14.41 -14.49 1 7 0 59 497.619 6 ↓
Mid Mid (pH 6-8) 2.49 15.39 -19.79 1 7 0 68 496.611 6 ↓
Mid Mid (pH 6-8) 2.49 17.68 -71.95 2 7 1 69 497.619 6 ↓

Analogs

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Popular Name: (5S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(3,4-dimethylphenyl)-5H-imidazol-4- (5S)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.96 13.45 -11.4 0 7 0 58 496.611 6 ↓

Analogs

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Popular Name: (5R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(2,4-dimethylphenyl)-5H-imidazol-4- (5R)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.96 14.96 -13.99 1 7 0 59 497.619 6 ↓
Mid Mid (pH 6-8) 2.49 15.48 -19.9 1 7 0 68 496.611 6 ↓
Mid Mid (pH 6-8) 2.49 17.82 -72.66 2 7 1 69 497.619 6 ↓

Analogs

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Popular Name: (5S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(2,4-dimethylphenyl)-5H-imidazol-4- (5S)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.96 13.66 -11.21 0 7 0 58 496.611 6 ↓

Analogs

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Popular Name: (5R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(3-ethylphenyl)-5H-imidazol-4-one (5R)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 5.03 14.62 -14.21 1 7 0 59 497.619 7 ↓
Mid Mid (pH 6-8) 2.55 15.48 -19.92 1 7 0 68 496.611 7 ↓
Mid Mid (pH 6-8) 2.55 17.76 -72.52 2 7 1 69 497.619 7 ↓

Analogs

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Popular Name: (5S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(3-ethylphenyl)-5H-imidazol-4-one (5S)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 5.03 13.69 -11.03 0 7 0 58 496.611 7 ↓

Analogs

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Popular Name: (5R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(2-methoxyphenyl)-5H-imidazol-4-one (5R)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.14 11.56 -13.24 0 8 0 67 498.583 7 ↓
Mid Mid (pH 6-8) 1.67 13.34 -22.34 1 8 0 77 498.583 7 ↓
Mid Mid (pH 6-8) 1.67 15.67 -73.72 2 8 1 78 499.591 7 ↓

Analogs

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Popular Name: (5S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-benzyl-3-(2-methoxyphenyl)-5H-imidazol-4-one (5S)-2-[4-(1,3-benzodioxol-5-ylm…

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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) 4.14 12.69 -16.02 1 8 0 68 499.591 7 ↓
Lo Low (pH 4.5-6) 4.14 14.9 -76.23 2 8 0 70 500.599 7 ↓

Parameters Provided:

ring.id = 90854
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 = 90854 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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