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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

58399564
58399564
3847316
3847316

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Popular Name: 7-Methoxy-2,3-dihydroisoquinolin-4(1H)-one hydrochloride 7-Methoxy-2,3-dihydroisoquinolin…

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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) 0.87 1.66 -7.68 1 3 0 38 177.203 1 ↓
Mid Mid (pH 6-8) 0.87 3.02 -50.76 2 3 1 43 178.211 1 ↓

Analogs

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Popular Name: methoxy-methyl-BLAHone methoxy-methyl-BLAHone

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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) 2.71 7.45 -50.68 1 4 1 40 314.405 1 ↓

Analogs

39648130
39648130

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Popular Name: 1,5-ditert-butyl-2,6-dihydropyridin-3-one 1,5-ditert-butyl-2,6-dihydropyri…

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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 3.05 -35.83 1 2 1 22 210.341 2 ↓

Analogs

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Popular Name: 2,2,5-Trimethyl-1,6-dihydro-3(2H)-pyridinone hydrochloride 2,2,5-Trimethyl-1,6-dihydro-3(2H…

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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) 1.00 1.94 -5.91 1 2 0 29 139.198 0 ↓

Analogs

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Popular Name: 1-Ethyl-5-methyl-1,6-dihydro-3(2H)-pyridinone hydrochloride 1-Ethyl-5-methyl-1,6-dihydro-3(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) 0.82 2.69 -6.51 0 2 0 20 139.198 1 ↓

Analogs

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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) 2.33 7.53 -7.4 0 4 0 47 295.338 4 ↓

Analogs

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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) 2.33 7.53 -7.39 0 4 0 47 295.338 4 ↓

Analogs

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Popular Name: 8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid, 8-[(3-methoxyphenyl)methyl]-4-oxo-, 1,1-dimethylethyl ester 8-azabicyclo[3.2.1]oct-2-ene-6-c…

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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 7.44 -11.98 0 5 0 56 343.423 6 ↓

Analogs

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Popular Name: 8-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid, 8-[(3-methoxyphenyl)methyl]-4-oxo-, 1,1-dimethylethyl ester 8-azabicyclo[3.2.1]oct-2-ene-6-c…

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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 7.5 -12.85 0 5 0 56 343.423 6 ↓

Analogs

4344161
4344161

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Popular Name: 3-methyl-5-azaspiro[5.5]undec-2-en-1-one 3-methyl-5-azaspiro[5.5]undec-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) 2.17 3.69 -5.38 1 2 0 29 179.263 0 ↓

Analogs

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Popular Name: 2-[(2S)-2-hydroxy-3-phenoxy-propyl]-6,7-dimethoxy-3,3-dimethyl-1H-isoquinolin-4-one 2-[(2S)-2-hydroxy-3-phenoxy-prop…

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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) 2.55 5.08 -14.67 1 6 0 68 385.46 7 ↓

Analogs

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Popular Name: 2-[(2R)-2-hydroxy-3-phenoxy-propyl]-6,7-dimethoxy-3,3-dimethyl-1H-isoquinolin-4-one 2-[(2R)-2-hydroxy-3-phenoxy-prop…

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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) 2.55 4.68 -14.62 1 6 0 68 385.46 7 ↓

Analogs

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Popular Name: (E,2S)-4-(2-aminoethoxy)-2-[[(2R)-2-methyl-3-oxo-5-(phosphonooxymethyl)-2,6-dihydro-1H-pyridin-4-yl] (E,2S)-4-(2-aminoethoxy)-2-[[(2R…

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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) -4.65 -1.36 -206.7 5 11 -2 191 391.317 11 ↓
Hi High (pH 8-9.5) -4.65 -1.8 -217.06 4 11 -3 189 390.309 11 ↓
Mid Mid (pH 6-8) -4.65 -0.23 -158.06 6 11 -1 195 392.325 11 ↓

Analogs

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Popular Name: (E,2S)-4-(2-aminoethoxy)-2-[[(2S)-2-methyl-3-oxo-5-(phosphonooxymethyl)-2,6-dihydro-1H-pyridin-4-yl] (E,2S)-4-(2-aminoethoxy)-2-[[(2S…

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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) -4.65 -1.36 -193.54 5 11 -2 191 391.317 11 ↓
Hi High (pH 8-9.5) -4.65 -1.81 -211.8 4 11 -3 189 390.309 11 ↓
Mid Mid (pH 6-8) -4.65 -0.23 -141.81 6 11 -1 195 392.325 11 ↓

Analogs

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Popular Name: (E,2R)-4-(2-aminoethoxy)-2-[[(2R)-2-methyl-3-oxo-5-(phosphonooxymethyl)-2,6-dihydro-1H-pyridin-4-yl] (E,2R)-4-(2-aminoethoxy)-2-[[(2R…

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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) -4.65 -1.4 -185.49 5 11 -2 191 391.317 11 ↓
Hi High (pH 8-9.5) -4.65 -1.85 -217 4 11 -3 189 390.309 11 ↓
Mid Mid (pH 6-8) -4.65 -0.22 -137.84 6 11 -1 195 392.325 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E,2R)-4-(2-aminoethoxy)-2-[[(2S)-2-methyl-3-oxo-5-(phosphonooxymethyl)-2,6-dihydro-1H-pyridin-4-yl] (E,2R)-4-(2-aminoethoxy)-2-[[(2S…

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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) -4.65 -1.41 -184.57 5 11 -2 191 391.317 11 ↓
Hi High (pH 8-9.5) -4.65 -1.86 -217.3 4 11 -3 189 390.309 11 ↓
Mid Mid (pH 6-8) -4.65 -0.24 -136.17 6 11 -1 195 392.325 11 ↓

Analogs

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Popular Name: methyl(phenyl)BLAHdione methyl(phenyl)BLAHdione

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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) 2.15 5.39 -13.81 0 4 0 41 278.311 1 ↓

Parameters Provided:

ring.id = 66887
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 = 66887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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