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

    Analogs

    11535882
    11535882
    196092
    196092

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-pyridyl)-1,2,3-trihydroquinazolin-4-one, 95% 2-(3-pyridyl)-1,2,3-trihydroquin…

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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) 1.13 3.59 -11.8 2 4 0 54 225.251 1 ↓

    Analogs

    196092
    196092

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-pyridyl)-1,2,3-trihydroquinazolin-4-one, 95% 2-(3-pyridyl)-1,2,3-trihydroquin…

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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) 1.13 3.58 -11.79 2 4 0 54 225.251 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-methoxyethyl)-2-(3-pyridinyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 0.89 5.49 -11.96 1 5 0 54 283.331 4 ↓
    Lo Low (pH 4.5-6) 0.89 5.97 -41.65 2 5 1 56 284.339 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-methoxyethyl)-2-(3-pyridinyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 0.89 5.5 -16.12 1 5 0 54 283.331 4 ↓
    Lo Low (pH 4.5-6) 0.89 6.01 -47.29 2 5 1 56 284.339 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylethyl)-2-(3-pyridinyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 1.58 6.44 -13.66 1 4 0 45 267.332 2 ↓
    Lo Low (pH 4.5-6) 1.58 6.95 -44.26 2 4 1 46 268.34 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(1-methylethyl)-2-(3-pyridinyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 1.58 6.42 -13.72 1 4 0 45 267.332 2 ↓
    Lo Low (pH 4.5-6) 1.58 6.95 -44.22 2 4 1 46 268.34 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 1.16 6.18 -14.61 1 5 0 54 297.358 5 ↓
    Lo Low (pH 4.5-6) 1.16 6.65 -46.54 2 5 1 56 298.366 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 1.16 6.24 -13.14 1 5 0 54 297.358 5 ↓
    Lo Low (pH 4.5-6) 1.16 6.7 -46.95 2 5 1 56 298.366 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 3-butyl-2,3-dihydro-2-(3-pyridinyl)- 4(1H)-quinazolinone, 3-butyl-2,3…

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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) 2.35 7.89 -13.42 1 4 0 45 281.359 4 ↓
    Lo Low (pH 4.5-6) 2.35 8.36 -44.63 2 4 1 46 282.367 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 3-butyl-2,3-dihydro-2-(3-pyridinyl)- 4(1H)-quinazolinone, 3-butyl-2,3…

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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) 2.35 7.95 -11.53 1 4 0 45 281.359 4 ↓
    Lo Low (pH 4.5-6) 2.35 8.41 -44.84 2 4 1 46 282.367 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-6-chloro-3-ethyl-2-(3-pyridyl)-1,2-dihydroquinazolin-4-one (2R)-6-chloro-3-ethyl-2-(3-pyrid…

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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) 1.94 6.86 -14.3 1 4 0 45 287.75 2 ↓
    Lo Low (pH 4.5-6) 1.94 7.33 -47.02 2 4 1 46 288.758 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-6-chloro-3-ethyl-2-(3-pyridyl)-1,2-dihydroquinazolin-4-one (2S)-6-chloro-3-ethyl-2-(3-pyrid…

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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) 1.94 6.92 -12.18 1 4 0 45 287.75 2 ↓
    Lo Low (pH 4.5-6) 1.94 7.37 -47.23 2 4 1 46 288.758 2 ↓

    Analogs

    41863759
    41863759

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-propenyl)-2-(3-pyridinyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 1.55 6.92 -13.24 1 4 0 45 265.316 3 ↓
    Lo Low (pH 4.5-6) 1.55 7.37 -44.38 2 4 1 46 266.324 3 ↓

    Analogs

    41863758
    41863758

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-3-(2-propenyl)-2-(3-pyridinyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 1.55 6.11 -11.89 1 4 0 45 265.316 3 ↓
    Lo Low (pH 4.5-6) 1.55 6.57 -46.67 2 4 1 46 266.324 3 ↓

    Parameters Provided:

    ring.id = 40449
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 = 40449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=40449&filter.purchasability=annotated

    Embed Link to Results

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