UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20391542
20391542

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenoxy)chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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) 4.30 10.19 -52.77 2 7 1 77 473.549 7 ↓
Hi High (pH 8-9.5) 4.30 8.68 -47.15 0 7 -1 78 471.533 7 ↓
Mid Mid (pH 6-8) 4.30 7.91 -15.85 1 7 0 75 472.541 7 ↓

Analogs

20393952
20393952

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenoxy)-2-methyl-chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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 11.3 -53.02 2 7 1 77 487.576 7 ↓
Hi High (pH 8-9.5) 4.52 9.59 -47.24 0 7 -1 78 485.56 7 ↓
Mid Mid (pH 6-8) 4.52 9.01 -14.6 1 7 0 75 486.568 7 ↓

Analogs

20412399
20412399

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-(3-methoxyphenoxy)chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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 9.68 -52.27 2 7 1 77 473.549 7 ↓
Hi High (pH 8-9.5) 4.52 8.17 -48.56 0 7 -1 78 471.533 7 ↓
Mid Mid (pH 6-8) 4.52 9.64 -50.9 2 7 1 77 473.549 7 ↓

Analogs

19361186
19361186

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-(3-methoxyphenoxy)-2-methyl-chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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) 4.74 10.81 -52.87 2 7 1 77 487.576 7 ↓
Hi High (pH 8-9.5) 4.74 9.1 -45.02 0 7 -1 78 485.56 7 ↓
Mid Mid (pH 6-8) 4.74 8.52 -13.41 1 7 0 75 486.568 7 ↓

Analogs

19789743
19789743

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-(4-methoxyphenoxy)chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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 9.67 -52.25 2 7 1 77 473.549 7 ↓
Hi High (pH 8-9.5) 4.54 8.16 -44.58 0 7 -1 78 471.533 7 ↓
Mid Mid (pH 6-8) 4.54 7.4 -14 1 7 0 75 472.541 7 ↓

Analogs

20589172
20589172
19370024
19370024

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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) 4.76 10.79 -52.13 2 7 1 77 487.576 7 ↓
Hi High (pH 8-9.5) 4.76 9.08 -45.78 0 7 -1 78 485.56 7 ↓
Mid Mid (pH 6-8) 4.76 10.76 -52.1 2 7 1 77 487.576 7 ↓

Analogs

22033899
22033899
22873310
22873310

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-(2-ethoxyphenoxy)-7-hydroxy-chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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) 4.67 11.11 -52.59 2 7 1 77 487.576 8 ↓
Hi High (pH 8-9.5) 4.67 9.6 -47.21 0 7 -1 78 485.56 8 ↓
Mid Mid (pH 6-8) 4.67 8.83 -15.76 1 7 0 75 486.568 8 ↓

Analogs

20358396
20358396

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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 11.89 -51.65 2 7 1 77 501.603 8 ↓
Hi High (pH 8-9.5) 4.89 10.38 -47.81 0 7 -1 78 499.587 8 ↓
Mid Mid (pH 6-8) 4.89 9.62 -15.48 1 7 0 75 500.595 8 ↓

Analogs

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Popular Name: propyl propyl

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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) 5.54 12.77 -54.6 2 8 1 94 529.613 10 ↓
Mid Mid (pH 6-8) 5.54 12.76 -52.15 2 8 1 94 529.613 10 ↓
Mid Mid (pH 6-8) 5.54 10.5 -14.72 1 8 0 92 528.605 10 ↓

Analogs

20357573
20357573

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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) 4.66 11.05 -54.99 2 8 1 94 501.559 8 ↓
Mid Mid (pH 6-8) 4.66 8.77 -15.03 1 8 0 92 500.551 8 ↓
Mid Mid (pH 6-8) 4.66 11.03 -52.54 2 8 1 94 501.559 8 ↓

Analogs

20358414
20358414

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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) 4.88 12.16 -54.54 2 8 1 94 515.586 8 ↓
Mid Mid (pH 6-8) 4.88 9.87 -14.45 1 8 0 92 514.578 8 ↓
Mid Mid (pH 6-8) 4.88 12.13 -53.99 2 8 1 94 515.586 8 ↓

Analogs

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Popular Name: 8-[(4-benzylpiperazin-1-yl)methyl]-3-(2-bromophenoxy)-7-hydroxy-chromen-4-one 8-[(4-benzylpiperazin-1-yl)methy…

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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) 5.25 10.98 -51.74 2 6 1 67 522.419 6 ↓
Mid Mid (pH 6-8) 5.25 11.01 -54.18 2 6 1 67 522.419 6 ↓
Mid Mid (pH 6-8) 5.25 8.73 -12.25 1 6 0 66 521.411 6 ↓

Parameters Provided:

ring.id = 549989
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 = 549989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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