UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-oxo-3-(2-pyridyl)chromen-7-yl]oxyacetonitrile 2-[2-oxo-3-(2-pyridyl)chromen-7-…

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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) 2.41 7.71 -19.76 0 5 0 76 278.267 3 ↓
Lo Low (pH 4.5-6) 2.41 8.11 -47.48 1 5 1 77 279.275 3 ↓

Analogs

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Popular Name: 2-[2-oxo-3-(2-pyridyl)chromen-7-yl]oxyacetamide 2-[2-oxo-3-(2-pyridyl)chromen-7-…

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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) 1.36 5.12 -22.61 2 6 0 95 296.282 4 ↓
Lo Low (pH 4.5-6) 1.36 5.51 -50.23 3 6 1 97 297.29 4 ↓

Analogs

41499662
41499662

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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) 2.85 9.24 -13.55 0 6 0 79 325.32 5 ↓
Lo Low (pH 4.5-6) 2.85 9.63 -41.52 1 6 1 80 326.328 5 ↓

Analogs

41499658
41499658

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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) 2.85 9.23 -17.86 0 6 0 79 325.32 5 ↓
Lo Low (pH 4.5-6) 2.85 9.63 -45.98 1 6 1 80 326.328 5 ↓

Analogs

41500750
41500750

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Popular Name: ethyl ethyl

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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) 3.23 10.16 -17.4 0 6 0 79 339.347 6 ↓
Lo Low (pH 4.5-6) 3.23 10.56 -45.63 1 6 1 80 340.355 6 ↓

Analogs

41500746
41500746

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Popular Name: ethyl ethyl

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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) 3.23 10.16 -13.29 0 6 0 79 339.347 6 ↓
Lo Low (pH 4.5-6) 3.23 10.56 -41.24 1 6 1 80 340.355 6 ↓

Analogs

41432438
41432438

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Popular Name: isopropyl isopropyl

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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) 3.23 10.28 -18.32 0 6 0 79 339.347 6 ↓
Lo Low (pH 4.5-6) 3.23 10.68 -46.11 1 6 1 80 340.355 6 ↓

Analogs

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Popular Name: 7-(3-methylbut-2-enoxy)-3-(2-pyridyl)chromen-2-one 7-(3-methylbut-2-enoxy)-3-(2-pyr…

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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 9.97 -11.73 0 4 0 52 307.349 4 ↓
Lo Low (pH 4.5-6) 4.30 10.39 -38.89 1 4 1 54 308.357 4 ↓

Analogs

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Popular Name: allyl allyl

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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) 3.13 10.14 -18.3 0 6 0 79 337.331 7 ↓
Lo Low (pH 4.5-6) 3.13 10.53 -46.06 1 6 1 80 338.339 7 ↓

Analogs

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Popular Name: 7-acetonyloxy-3-(2-pyridyl)chromen-2-one 7-acetonyloxy-3-(2-pyridyl)chrom…

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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) 2.17 8.97 -20.46 0 5 0 69 295.294 4 ↓
Lo Low (pH 4.5-6) 2.17 9.36 -48.03 1 5 1 71 296.302 4 ↓

Analogs

41514798
41514798

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Popular Name: 8-(diethylaminomethyl)-7-hydroxy-3-(2-pyridyl)chromen-2-one 8-(diethylaminomethyl)-7-hydroxy…

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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) 3.04 8.37 -38.35 2 5 1 68 325.388 5 ↓
Hi High (pH 8-9.5) 3.04 9.02 -23.33 1 5 0 71 324.38 5 ↓
Lo Low (pH 4.5-6) 3.04 8.77 -79.52 3 5 2 69 326.396 5 ↓

Analogs

41584257
41584257
41513516
41513516

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Popular Name: 8-[[butyl(methyl)amino]methyl]-7-hydroxy-3-(2-pyridyl)chromen-2-one 8-[[butyl(methyl)amino]methyl]-7…

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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) 3.73 8.97 -41.26 2 5 1 68 339.415 6 ↓
Hi High (pH 8-9.5) 3.73 9.75 -24.54 1 5 0 71 338.407 6 ↓
Lo Low (pH 4.5-6) 3.73 9.36 -83.03 3 5 2 69 340.423 6 ↓

Analogs

41584107
41584107
41513516
41513516

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Popular Name: 8-[(dibutylamino)methyl]-7-hydroxy-3-(2-pyridyl)chromen-2-one 8-[(dibutylamino)methyl]-7-hydro…

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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) 5.16 11.44 -40.65 2 5 1 68 381.496 9 ↓
Hi High (pH 8-9.5) 5.16 12.07 -23.23 1 5 0 71 380.488 9 ↓
Lo Low (pH 4.5-6) 5.16 11.91 -82.64 3 5 2 69 382.504 9 ↓

Analogs

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Popular Name: 8-[[bis(2-methoxyethyl)amino]methyl]-7-hydroxy-3-(2-pyridyl)chromen-2-one 8-[[bis(2-methoxyethyl)amino]met…

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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) 2.26 6.71 -41.61 2 7 1 86 385.44 9 ↓
Mid Mid (pH 6-8) 2.26 4.47 -14.98 1 7 0 85 384.432 9 ↓
Lo Low (pH 4.5-6) 2.26 7.18 -79.93 3 7 2 87 386.448 9 ↓

Analogs

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Popular Name: 8-[(dipropylamino)methyl]-7-hydroxy-3-(2-pyridyl)chromen-2-one 8-[(dipropylamino)methyl]-7-hydr…

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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) 4.04 9.95 -39.17 2 5 1 68 353.442 7 ↓
Hi High (pH 8-9.5) 4.04 10.53 -23 1 5 0 71 352.434 7 ↓
Lo Low (pH 4.5-6) 4.04 10.35 -80.73 3 5 2 69 354.45 7 ↓

Parameters Provided:

ring.id = 535483
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 = 535483 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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