UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(4-fluorophenyl)-1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-2-thioxo-7H-pyr 6-(4-fluorophenyl)-1-methyl-5-(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) 2.60 10 -57.58 2 8 -1 99 479.542 3 ↓
Hi High (pH 8-9.5) 2.38 8.7 -69.25 1 8 -1 98 479.542 3 ↓
Mid Mid (pH 6-8) 1.93 10.71 -33.04 2 8 0 95 480.55 3 ↓

Analogs

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Popular Name: 1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-6-(p-tolyl)-2-thioxo-7H-pyrrolo[3, 1-methyl-5-(1-methyl-4-oxo-6-pyr…

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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) 2.88 10.8 -59.02 2 8 -1 99 475.579 3 ↓
Mid Mid (pH 6-8) 2.67 9.34 -69.99 1 8 -1 98 475.579 3 ↓
Mid Mid (pH 6-8) 2.48 11.12 -53.92 2 8 0 92 476.587 3 ↓

Analogs

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Popular Name: 6-(4-chlorophenyl)-1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-2-thioxo-7H-pyr 6-(4-chlorophenyl)-1-methyl-5-(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) 3.11 10.45 -57.11 2 8 -1 99 495.997 3 ↓
Hi High (pH 8-9.5) 2.90 9.16 -68.73 1 8 -1 98 495.997 3 ↓
Mid Mid (pH 6-8) 2.44 11.16 -32.45 2 8 0 95 497.005 3 ↓

Analogs

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Popular Name: 6-(4-methoxyphenyl)-1-methyl-5-(1-methyl-4-oxo-6-pyrrol-1-yl-2-thioxo-pyrimidin-5-yl)-2-thioxo-7H-py 6-(4-methoxyphenyl)-1-methyl-5-(…

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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) 2.49 9.22 -59.66 2 9 -1 109 491.578 4 ↓
Ref Reference (pH 7) 1.82 9.94 -32.4 2 9 0 105 492.586 4 ↓
Hi High (pH 8-9.5) 2.28 7.52 -105.27 0 9 -2 106 490.57 4 ↓

Parameters Provided:

ring.id = 80341
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 = 80341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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