UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442473
12442473
12391127
12391127
12442470
12442470

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Popular Name: 9-cyclopropyl-3-(2-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-cyclopropyl-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) 3.75 7.12 -12.1 0 5 0 52 363.413 3 ↓
Mid Mid (pH 6-8) 3.75 10.08 -47.47 1 5 1 53 364.421 3 ↓

Analogs

12442473
12442473
12391127
12391127
12390361
12390361
12391499
12391499

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

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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 8.25 -9.01 0 4 0 43 367.832 2 ↓
Mid Mid (pH 6-8) 4.42 11.21 -46.78 1 4 1 44 368.84 2 ↓

Analogs

13691629
13691629
13691160
13691160

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

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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) 5.33 8.5 -5.84 0 4 0 43 421.802 3 ↓
Mid Mid (pH 6-8) 5.33 11.46 -43.01 1 4 1 44 422.81 3 ↓

Analogs

12442473
12442473
12409052
12409052
12321671
12321671
12391179
12391179

Draw Identity 99% 90% 80% 70%

Popular Name: 9-cyclopropyl-3-(4-methoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-cyclopropyl-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) 3.80 7.02 -10.28 0 5 0 52 363.413 3 ↓
Mid Mid (pH 6-8) 3.80 9.99 -47.35 1 5 1 53 364.421 3 ↓

Analogs

12408696
12408696
12390955
12390955
12323529
12323529
12391270
12391270
12409203
12409203

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Popular Name: 9-cyclopropyl-3-(3,4-dimethoxyphenyl)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 9-cyclopropyl-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) 3.39 6.93 -13.1 0 6 0 61 393.439 4 ↓
Mid Mid (pH 6-8) 3.39 9.89 -51.04 1 6 1 62 394.447 4 ↓

Analogs

13691160
13691160
13691629
13691629

Draw Identity 99% 90% 80% 70%

Popular Name: 9-cyclopropyl-3-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4 9-cyclopropyl-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) 4.30 7.19 -9.57 0 6 0 61 447.409 5 ↓
Mid Mid (pH 6-8) 4.30 10.15 -46.9 1 6 1 62 448.417 5 ↓

Analogs

12442472
12442472
12442477
12442477

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

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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) 4.33 7.74 -9.54 0 4 0 43 398.256 2 ↓
Mid Mid (pH 6-8) 4.33 10.72 -47.72 1 4 1 44 399.264 2 ↓

Analogs

12442473
12442473
12391127
12391127
12390361
12390361
12391499
12391499

Draw Identity 99% 90% 80% 70%

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

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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) 4.55 8.36 -8.95 0 4 0 43 412.283 2 ↓
Mid Mid (pH 6-8) 4.55 11.33 -46.8 1 4 1 44 413.291 2 ↓

Parameters Provided:

ring.id = 565660
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 = 565660 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=565660&filter.purchasability=annotated

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