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

Analogs

5187572
5187572

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Popular Name: 6-(2-methylprop-2-enoxy)-2-(4-pyridylmethylene)benzofuran-3-one 6-(2-methylprop-2-enoxy)-2-(4-py…

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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) 3.17 2.12 -8.85 0 4 0 52 293.322 4 ↓

Analogs

5164673
5164673

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Popular Name: [3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] [3-oxo-2-(4-pyridylmethylene)ben…

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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) 1.47 2.75 -11.66 0 5 0 69 281.267 3 ↓

Analogs

41431132
41431132
41431346
41431346
41436575
41436575
41437588
41437588
41506057
41506057

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Popular Name: (2Z)-6-hydroxy-7-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-6-hydroxy-7-methyl-2-(4-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) 2.29 4.59 -9.23 1 4 0 63 253.257 1 ↓
Hi High (pH 8-9.5) 2.29 5.37 -39.71 0 4 -1 66 252.249 1 ↓
Lo Low (pH 4.5-6) 2.29 5.07 -40.6 2 4 1 65 254.265 1 ↓

Analogs

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Popular Name: [(2Z)-7-methyl-3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl] [(2Z)-7-methyl-3-oxo-2-(4-pyridy…

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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) 1.85 8.57 -11.83 0 5 0 69 295.294 3 ↓
Lo Low (pH 4.5-6) 1.85 9.04 -42.66 1 5 1 71 296.302 3 ↓

Analogs

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Popular Name: 2-[(2Z)-7-methyl-3-oxo-2-(4-pyridylmethylene)benzofuran-6-yl]oxyacetamide 2-[(2Z)-7-methyl-3-oxo-2-(4-pyri…

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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) 1.09 4.81 -17.49 2 6 0 95 310.309 4 ↓
Lo Low (pH 4.5-6) 1.09 5.28 -46.62 3 6 1 97 311.317 4 ↓

Analogs

41498951
41498951

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Popular Name: methyl methyl

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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) 2.58 8.91 -13.06 0 6 0 79 339.347 5 ↓
Lo Low (pH 4.5-6) 2.58 9.38 -42.96 1 6 1 80 340.355 5 ↓

Analogs

41498947
41498947

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Popular Name: methyl methyl

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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) 2.58 8.91 -13.03 0 6 0 79 339.347 5 ↓
Lo Low (pH 4.5-6) 2.58 9.39 -42.93 1 6 1 80 340.355 5 ↓

Analogs

41500015
41500015

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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) 2.96 9.81 -12.7 0 6 0 79 353.374 6 ↓
Lo Low (pH 4.5-6) 2.96 10.29 -42.61 1 6 1 80 354.382 6 ↓

Analogs

41500011
41500011

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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) 2.96 9.82 -12.72 0 6 0 79 353.374 6 ↓
Lo Low (pH 4.5-6) 2.96 10.29 -42.56 1 6 1 80 354.382 6 ↓

Analogs

41432276
41432276

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Popular Name: isopropyl isopropyl

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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) 2.96 9.95 -13.61 0 6 0 79 353.374 6 ↓
Lo Low (pH 4.5-6) 2.96 10.43 -43.23 1 6 1 80 354.382 6 ↓

Analogs

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Popular Name: (2Z)-7-methyl-6-(3-methylbut-2-enoxy)-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-7-methyl-6-(3-methylbut-2-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) 4.03 9.7 -8.4 0 4 0 52 321.376 4 ↓
Lo Low (pH 4.5-6) 4.03 10.14 -39.2 1 4 1 54 322.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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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) 2.86 9.81 -13.56 0 6 0 79 351.358 7 ↓
Lo Low (pH 4.5-6) 2.86 10.29 -43.3 1 6 1 80 352.366 7 ↓

Analogs

41431132
41431132
41431346
41431346
41436575
41436575
41437588
41437588
41248293
41248293

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Popular Name: (2Z)-6-acetonyloxy-7-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-6-acetonyloxy-7-methyl-2-(4…

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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) 1.90 8.64 -15.47 0 5 0 69 309.321 4 ↓
Lo Low (pH 4.5-6) 1.90 9.11 -44.61 1 5 1 71 310.329 4 ↓

Analogs

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Popular Name: (2E)-7-[(diisobutylamino)methyl]-6-hydroxy-4-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2E)-7-[(diisobutylamino)methyl]…

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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) 4.26 10.67 -42.29 2 5 1 68 395.523 7 ↓
Mid Mid (pH 6-8) 4.26 11.15 -29.05 1 5 0 71 394.515 7 ↓
Lo Low (pH 4.5-6) 4.26 11.06 -80.99 3 5 2 69 396.531 7 ↓

Analogs

41584176
41584176
6672815
6672815

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Popular Name: (2Z)-7-[[butyl(methyl)amino]methyl]-6-hydroxy-4-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2Z)-7-[[butyl(methyl)amino]meth…

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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 8.99 -45.68 2 5 1 68 353.442 6 ↓
Mid Mid (pH 6-8) 3.46 9.56 -28.97 1 5 0 71 352.434 6 ↓
Lo Low (pH 4.5-6) 3.46 9.46 -101.92 3 5 2 69 354.45 6 ↓

Analogs

41584038
41584038
6672815
6672815

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Popular Name: (2E)-7-[(dibutylamino)methyl]-6-hydroxy-4-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2E)-7-[(dibutylamino)methyl]-6-…

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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) 4.89 10.9 -44.59 2 5 1 68 395.523 9 ↓
Mid Mid (pH 6-8) 4.89 11.53 -29.33 1 5 0 71 394.515 9 ↓
Lo Low (pH 4.5-6) 4.89 11.47 -82.48 3 5 2 69 396.531 9 ↓

Analogs

2440722
2440722

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Popular Name: (2E)-7-[(dibutylamino)methyl]-6-hydroxy-2-(4-pyridylmethylene)benzofuran-3-one (2E)-7-[(dibutylamino)methyl]-6-…

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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) 4.52 10.26 -45.04 2 5 1 68 381.496 9 ↓
Mid Mid (pH 6-8) 4.52 10.89 -29.7 1 5 0 71 380.488 9 ↓
Lo Low (pH 4.5-6) 4.52 10.83 -82.73 3 5 2 69 382.504 9 ↓

Analogs

6670173
6670173
6671620
6671620

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Popular Name: (2E)-7-[(dipropylamino)methyl]-6-hydroxy-4-methyl-2-(4-pyridylmethylene)benzofuran-3-one (2E)-7-[(dipropylamino)methyl]-6…

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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) 3.77 9.43 -42.76 2 5 1 68 367.469 7 ↓
Mid Mid (pH 6-8) 3.77 10.02 -28.27 1 5 0 71 366.461 7 ↓
Lo Low (pH 4.5-6) 3.77 9.91 -80.68 3 5 2 69 368.477 7 ↓

Parameters Provided:

ring.id = 221172
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 = 221172 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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