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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41514111
41514111
41514939
41514939
41584867
41584867

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]benzofur (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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) 3.09 6.62 -45.77 2 7 1 77 409.462 3 ↓
Hi High (pH 8-9.5) 3.09 4.26 -9.42 1 7 0 75 408.454 3 ↓
Hi High (pH 8-9.5) 3.09 4.83 -41.79 0 7 -1 78 407.446 3 ↓

Analogs

41514939
41514939
41584867
41584867
41513916
41513916

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-meth (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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) 2.46 3.99 -48.21 3 8 1 97 439.488 5 ↓
Hi High (pH 8-9.5) 2.46 2.3 -45.15 1 8 -1 98 437.472 5 ↓
Mid Mid (pH 6-8) 2.46 4.06 -44.19 3 8 1 97 439.488 5 ↓

Analogs

41584867
41584867
41513916
41513916
41514111
41514111

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-4-methyl-benzofur (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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) 3.46 7.03 -41.87 2 7 1 77 423.489 4 ↓
Hi High (pH 8-9.5) 3.46 5.52 -42.42 0 7 -1 78 421.473 4 ↓
Hi High (pH 8-9.5) 3.46 4.76 -8.94 1 7 0 75 422.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 3.54 6.17 -14.18 1 9 0 102 466.49 5 ↓
Hi High (pH 8-9.5) 3.54 6.93 -42.32 0 9 -1 105 465.482 5 ↓
Mid Mid (pH 6-8) 3.54 8.38 -57.76 2 9 1 103 467.498 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 3.16 5.77 -13.75 1 9 0 102 452.463 5 ↓
Hi High (pH 8-9.5) 3.16 6.37 -43.17 0 9 -1 105 451.455 5 ↓
Mid Mid (pH 6-8) 3.16 8.01 -56.63 2 9 1 103 453.471 5 ↓

Parameters Provided:

ring.id = 538202
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 = 538202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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