UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13735836
13735836
13734627
13734627

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

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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) 4.78 8.28 -11.66 0 5 0 52 391.467 3 ↓
Mid Mid (pH 6-8) 4.78 11.26 -49.05 1 5 1 53 392.475 3 ↓

Analogs

13726242
13726242
13736258
13736258
13687824
13687824

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

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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) 5.70 8.46 -8.6 0 5 0 52 445.437 4 ↓
Mid Mid (pH 6-8) 5.70 11.45 -45.53 1 5 1 53 446.445 4 ↓

Analogs

12442473
12442473
12391127
12391127
12408173
12408173
12390361
12390361

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Popular Name: 9-cyclopentyl-2-methyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-cyclopentyl-2-methyl-3-phenyl-…

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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) 4.78 8.88 -9.29 0 4 0 43 361.441 2 ↓
Mid Mid (pH 6-8) 4.78 11.88 -48.06 1 4 1 44 362.449 2 ↓

Analogs

13691629
13691629
13726888
13726888

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Popular Name: 9-cyclopentyl-3-phenyl-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-cyclopentyl-3-phenyl-2-(triflu…

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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) 5.69 9.13 -6.1 0 4 0 43 415.411 3 ↓
Mid Mid (pH 6-8) 5.69 12.12 -44.27 1 4 1 44 416.419 3 ↓

Analogs

13727178
13727178
12442473
12442473

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

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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) 5.45 9.4 -8.49 0 4 0 43 395.886 2 ↓
Mid Mid (pH 6-8) 5.45 12.39 -48.49 1 4 1 44 396.894 2 ↓

Analogs

13687973
13687973
13691629
13691629

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

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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) 6.37 9.64 -5.33 0 4 0 43 449.856 3 ↓
Mid Mid (pH 6-8) 6.37 12.64 -44.68 1 4 1 44 450.864 3 ↓

Analogs

12409052
12409052
12322295
12322295
12321671
12321671
12442473
12442473

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

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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) 4.83 8.16 -9.88 0 5 0 52 391.467 3 ↓
Mid Mid (pH 6-8) 4.83 11.17 -49.02 1 5 1 53 392.475 3 ↓

Analogs

13691160
13691160
13733891
13733891

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

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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) 5.75 8.43 -6.85 0 5 0 52 445.437 4 ↓
Mid Mid (pH 6-8) 5.75 11.42 -45.51 1 5 1 53 446.445 4 ↓

Analogs

12408696
12408696
12390955
12390955
12323529
12323529
12391270
12391270
13732143
13732143

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Popular Name: 9-cyclopentyl-3-(3,4-dimethoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-cyclopentyl-3-(3,4-dimethoxyph…

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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) 4.42 8.09 -12.65 0 6 0 61 421.493 4 ↓
Mid Mid (pH 6-8) 4.42 11.07 -52.71 1 6 1 62 422.501 4 ↓

Analogs

13691160
13691160
13733891
13733891

Draw Identity 99% 90% 80% 70%

Popular Name: 9-cyclopentyl-3-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4 9-cyclopentyl-3-(3,4-dimethoxyph…

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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 8.34 -9.06 0 6 0 61 475.463 5 ↓
Mid Mid (pH 6-8) 5.34 11.33 -48.56 1 6 1 62 476.471 5 ↓

Analogs

13693679
13693679
13729846
13729846

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

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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) 5.36 8.9 -9.02 0 4 0 43 426.31 2 ↓
Mid Mid (pH 6-8) 5.36 11.91 -49.62 1 4 1 44 427.318 2 ↓

Parameters Provided:

ring.id = 565662
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 = 565662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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