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

Analogs

41585685
41585685

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Popular Name: (2Z)-6-hydroxy-4-methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-6-hydroxy-4-methyl-7-[(4-ph…

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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) 3.66 10.69 -52.08 2 6 1 71 428.512 4 ↓
Mid Mid (pH 6-8) 3.66 9.03 -41.89 0 6 -1 73 426.496 4 ↓
Mid Mid (pH 6-8) 3.66 11.26 -33.39 1 6 0 74 427.504 4 ↓

Analogs

41585728
41585728

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Popular Name: (2Z)-6-hydroxy-7-[(4-phenylpiperazin-1-yl)methyl]-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-6-hydroxy-7-[(4-phenylpiper…

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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) 3.28 7.78 -10.47 1 6 0 70 413.477 4 ↓
Mid Mid (pH 6-8) 3.28 8.38 -41.05 0 6 -1 73 412.469 4 ↓
Mid Mid (pH 6-8) 3.28 10.02 -51.54 2 6 1 71 414.485 4 ↓

Analogs

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Popular Name: (2Z)-7-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofura (2Z)-7-[[4-(3-chlorophenyl)piper…

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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) 4.31 8.95 -10.52 1 6 0 70 461.949 4 ↓
Mid Mid (pH 6-8) 4.31 11.77 -33.4 1 6 0 74 461.949 4 ↓
Mid Mid (pH 6-8) 4.31 11.2 -54.22 2 6 1 71 462.957 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-7-[[4-(3-chlorophenyl)piper…

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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) 3.94 8.03 -9.59 1 6 0 70 447.922 4 ↓
Mid Mid (pH 6-8) 3.94 8.8 -39.5 0 6 -1 73 446.914 4 ↓
Mid Mid (pH 6-8) 3.94 10.26 -53.31 2 6 1 71 448.93 4 ↓

Analogs

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Popular Name: (2Z)-7-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofura (2Z)-7-[[4-(2-fluorophenyl)piper…

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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 11.19 -46.53 2 6 1 71 446.502 4 ↓
Mid Mid (pH 6-8) 3.77 9.55 -46.33 0 6 -1 73 444.486 4 ↓
Mid Mid (pH 6-8) 3.77 11.76 -32.23 1 6 0 74 445.494 4 ↓

Analogs

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Popular Name: (2Z)-7-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-7-[[4-(2-fluorophenyl)piper…

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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) 3.40 8.02 -10.18 1 6 0 70 431.467 4 ↓
Mid Mid (pH 6-8) 3.40 8.78 -42.73 0 6 -1 73 430.459 4 ↓
Mid Mid (pH 6-8) 3.40 10.21 -46.79 2 6 1 71 432.475 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-2-(3-pyridylmethylene)benzofura (2Z)-7-[[4-(4-fluorophenyl)piper…

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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) 3.82 10.76 -56.85 2 6 1 71 446.502 4 ↓
Mid Mid (pH 6-8) 3.82 11.33 -36.1 1 6 0 74 445.494 4 ↓
Mid Mid (pH 6-8) 3.82 8.5 -11.38 1 6 0 70 445.494 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-7-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-hydroxy-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-7-[[4-(4-fluorophenyl)piper…

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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) 3.45 7.85 -11.61 1 6 0 70 431.467 4 ↓
Mid Mid (pH 6-8) 3.45 8.45 -40.03 0 6 -1 73 430.459 4 ↓
Mid Mid (pH 6-8) 3.45 10.11 -57.14 2 6 1 71 432.475 4 ↓

Analogs

41585078
41585078

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Popular Name: (2Z)-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-2-(3-pyridylmethylene)benzofur (2Z)-6-hydroxy-7-[[4-(4-methoxyp…

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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) 3.72 9.97 -54.81 2 7 1 80 458.538 5 ↓
Mid Mid (pH 6-8) 3.72 10.53 -35.79 1 7 0 83 457.53 5 ↓
Mid Mid (pH 6-8) 3.72 7.73 -11.82 1 7 0 79 457.53 5 ↓

Analogs

41585131
41585131

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(3-pyridylmethylene)benzofuran-3-one (2Z)-6-hydroxy-7-[[4-(4-methoxyp…

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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) 3.34 7.08 -11.99 1 7 0 79 443.503 5 ↓
Mid Mid (pH 6-8) 3.34 9.9 -34.7 1 7 0 83 443.503 5 ↓
Mid Mid (pH 6-8) 3.34 9.32 -54.15 2 7 1 80 444.511 5 ↓

Parameters Provided:

ring.id = 550042
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 = 550042 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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