UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-(2-methoxyethyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzox (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) 3.10 5.12 -12.48 0 7 0 70 395.411 4 ↓
Lo Low (pH 4.5-6) 3.10 7.95 -44.83 1 7 1 72 396.419 4 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-isopropyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3- (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) 3.79 6.35 -10.45 0 6 0 61 379.412 2 ↓
Mid Mid (pH 6-8) 3.79 9.32 -45.87 1 6 1 62 380.42 2 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-(3-methoxypropyl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzo (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) 3.37 5.8 -11.82 0 7 0 70 409.438 5 ↓
Lo Low (pH 4.5-6) 3.37 8.64 -47.51 1 7 1 72 410.446 5 ↓

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-isobutyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (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) 4.24 7.91 -10.58 0 6 0 61 393.439 3 ↓
Mid Mid (pH 6-8) 4.24 10.23 -44.69 1 6 1 62 394.447 3 ↓

Analogs

12442518
12442518
12442525
12442525

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-(2-methoxyethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (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) 2.72 4.45 -11.11 0 7 0 70 381.384 4 ↓
Lo Low (pH 4.5-6) 2.72 7.3 -45.13 1 7 1 72 382.392 4 ↓

Analogs

32056354
32056354
20649222
20649222

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-isopropyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (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) 3.41 5.68 -8.84 0 6 0 61 365.385 2 ↓
Mid Mid (pH 6-8) 3.41 8.67 -46.13 1 6 1 62 366.393 2 ↓

Analogs

12442612
12442612
12442618
12442618
20649222
20649222

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-(3-methoxypropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-o (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) 2.99 5.13 -10.72 0 7 0 70 395.411 5 ↓
Lo Low (pH 4.5-6) 2.99 7.98 -47.99 1 7 1 72 396.419 5 ↓

Analogs

12442612
12442612
32056354
32056354

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-isobutyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (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) 3.86 7.09 -8.76 0 6 0 61 379.412 3 ↓
Mid Mid (pH 6-8) 3.86 9.59 -45.03 1 6 1 62 380.42 3 ↓

Parameters Provided:

ring.id = 561650
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 = 561650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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