UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20648709
20648709
23127905
23127905

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 4.45 7.44 -16.06 0 7 0 70 443.455 4 ↓
Lo Low (pH 4.5-6) 4.45 10.29 -61.88 1 7 1 72 444.463 4 ↓

Analogs

20648709
20648709
12323529
12323529

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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 8.1 -17 0 7 0 70 457.482 4 ↓
Lo Low (pH 4.5-6) 4.67 10.95 -62.45 1 7 1 72 458.49 4 ↓

Analogs

13736258
13736258
13723913
13723913
13687824
13687824

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 5.59 8.29 -13.43 0 7 0 70 511.452 5 ↓

Analogs

23127905
23127905
13689463
13689463
20759897
20759897

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 4.44 8.12 -15.19 0 6 0 61 413.429 3 ↓
Lo Low (pH 4.5-6) 4.44 10.96 -62.58 1 6 1 62 414.437 3 ↓

Analogs

9476914
9476914
12323529
12323529
12390955
12390955
12408696
12408696
12391179
12391179

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(1,3-benzodioxol-5-ylmethyl)-2…

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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 8.71 -14.79 0 6 0 61 427.456 3 ↓
Lo Low (pH 4.5-6) 4.66 11.57 -61.75 1 6 1 62 428.464 3 ↓

Analogs

13733891
13733891
13685741
13685741

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 5.58 8.96 -11.08 0 6 0 61 481.426 4 ↓

Analogs

20646415
20646415
23127905
23127905

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 5.12 8.63 -14.9 0 6 0 61 447.874 3 ↓
Lo Low (pH 4.5-6) 5.12 11.46 -63.46 1 6 1 62 448.882 3 ↓

Analogs

20646415
20646415
12323529
12323529
9476914
9476914
12390955
12390955

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin- 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 5.34 9.23 -14.15 0 6 0 61 461.901 3 ↓
Lo Low (pH 4.5-6) 5.34 12.07 -62.37 1 6 1 62 462.909 3 ↓

Analogs

13691810
13691810

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3] 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 6.25 9.48 -10.38 0 6 0 61 515.871 4 ↓

Analogs

23127905
23127905
13689463
13689463
20759897
20759897

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 4.50 7.39 -16.42 0 7 0 70 443.455 4 ↓
Lo Low (pH 4.5-6) 4.50 10.25 -64.46 1 7 1 72 444.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 4.72 8 -15.35 0 7 0 70 457.482 4 ↓
Lo Low (pH 4.5-6) 4.72 10.86 -62.67 1 7 1 72 458.49 4 ↓

Analogs

13733891
13733891
13685741
13685741

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 5.63 8.26 -11.88 0 7 0 70 511.452 5 ↓

Analogs

23127905
23127905
13689463
13689463
13727334
13727334

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Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-on 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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) 4.09 7.32 -18.26 0 8 0 80 473.481 5 ↓
Lo Low (pH 4.5-6) 4.09 10.17 -66.76 1 8 1 81 474.489 5 ↓

Analogs

12323529
12323529
12390955
12390955
12408696
12408696
12409203
12409203
12391270
12391270

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzox 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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 7.91 -18.33 0 8 0 80 487.508 5 ↓
Lo Low (pH 4.5-6) 4.31 10.76 -66.62 1 8 1 81 488.516 5 ↓

Analogs

23127905
23127905
13689463
13689463
20759897
20759897

Draw Identity 99% 90% 80% 70%

Popular Name: 9-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-(1,3-benzodioxol-5-ylmethyl)-3…

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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 8.72 -14.82 0 6 0 61 492.325 3 ↓
Lo Low (pH 4.5-6) 5.25 11.59 -63.52 1 6 1 62 493.333 3 ↓

Parameters Provided:

ring.id = 565630
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 = 565630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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