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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: dimethyl-bis(o-tolylmethyl)BLAHdione dimethyl-bis(o-tolylmethyl)BLAHd…

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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) 4.43 2.37 -12.03 0 8 0 77 442.523 4 ↓
Mid Mid (pH 6-8) 4.43 2.77 -36.75 1 8 1 78 443.531 4 ↓

Analogs

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Popular Name: dimethyl-bis(m-tolylmethyl)BLAHdione dimethyl-bis(m-tolylmethyl)BLAHd…

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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) 4.48 1.92 -10.39 0 8 0 77 442.523 4 ↓
Mid Mid (pH 6-8) 4.48 2.2 -35.18 1 8 1 78 443.531 4 ↓

Analogs

4316661
4316661

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Popular Name: dimethyl-bis(p-tolylmethyl)BLAHdione dimethyl-bis(p-tolylmethyl)BLAHd…

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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) 4.52 1.9 -10.44 0 8 0 77 442.523 4 ↓
Mid Mid (pH 6-8) 4.52 2.21 -35.3 1 8 1 78 443.531 4 ↓

Analogs

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Popular Name: bis[(2,5-dimethylphenyl)methyl]-dimethyl-BLAHdione bis[(2,5-dimethylphenyl)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) 5.28 3.06 -12.19 0 8 0 77 470.577 4 ↓
Mid Mid (pH 6-8) 5.28 3.36 -37.83 1 8 1 78 471.585 4 ↓

Analogs

10357152
10357152
10364876
10364876

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Popular Name: bis[(4-fluorophenyl)methyl]-dimethyl-BLAHdione bis[(4-fluorophenyl)methyl]-dime…

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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) 3.95 2.73 -10.57 0 8 0 77 450.449 4 ↓
Mid Mid (pH 6-8) 3.95 3.04 -40.99 1 8 1 78 451.457 4 ↓

Analogs

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Popular Name: bis[(2-chlorophenyl)methyl]-dimethyl-BLAHdione bis[(2-chlorophenyl)methyl]-dime…

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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) 4.89 1.99 -12.09 0 8 0 77 483.359 4 ↓
Mid Mid (pH 6-8) 4.89 2.19 -30.14 1 8 1 78 484.367 4 ↓

Analogs

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Popular Name: bis[(3-chlorophenyl)methyl]-dimethyl-BLAHdione bis[(3-chlorophenyl)methyl]-dime…

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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) 4.93 0.96 -10.71 0 8 0 77 483.359 4 ↓
Mid Mid (pH 6-8) 4.93 1.27 -36.22 1 8 1 78 484.367 4 ↓

Analogs

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Popular Name: bis[(4-chlorophenyl)methyl]-dimethyl-BLAHdione bis[(4-chlorophenyl)methyl]-dime…

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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) 4.98 0.96 -9.61 0 8 0 77 483.359 4 ↓
Mid Mid (pH 6-8) 4.98 1.27 -39.43 1 8 1 78 484.367 4 ↓

Analogs

9707519
9707519

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Popular Name: trimethyl-bis(o-tolylmethyl)BLAHdione trimethyl-bis(o-tolylmethyl)BLAH…

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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) 4.79 2.74 -11.78 0 8 0 77 456.55 4 ↓
Mid Mid (pH 6-8) 4.79 3.11 -35.27 1 8 1 78 457.558 4 ↓

Analogs

9707518
9707518

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Popular Name: trimethyl-bis(o-tolylmethyl)BLAHdione trimethyl-bis(o-tolylmethyl)BLAH…

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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) 4.79 2.71 -11.68 0 8 0 77 456.55 4 ↓
Mid Mid (pH 6-8) 4.79 3.02 -36.42 1 8 1 78 457.558 4 ↓

Analogs

9707521
9707521

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Popular Name: trimethyl-bis(m-tolylmethyl)BLAHdione trimethyl-bis(m-tolylmethyl)BLAH…

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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) 4.84 2.38 -10.63 0 8 0 77 456.55 4 ↓
Mid Mid (pH 6-8) 4.84 2.65 -34.13 1 8 1 78 457.558 4 ↓

Analogs

9707520
9707520

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Popular Name: trimethyl-bis(m-tolylmethyl)BLAHdione trimethyl-bis(m-tolylmethyl)BLAH…

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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) 4.84 2.16 -10.33 0 8 0 77 456.55 4 ↓
Mid Mid (pH 6-8) 4.84 2.47 -34.13 1 8 1 78 457.558 4 ↓

Analogs

9707523
9707523
8706121
8706121
8706122
8706122

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Popular Name: trimethyl-bis(p-tolylmethyl)BLAHdione trimethyl-bis(p-tolylmethyl)BLAH…

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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) 4.89 2.2 -10.26 0 8 0 77 456.55 4 ↓
Mid Mid (pH 6-8) 4.89 2.63 -32.75 1 8 1 78 457.558 4 ↓

Analogs

8706121
8706121
8706122
8706122

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Popular Name: trimethyl-bis(p-tolylmethyl)BLAHdione trimethyl-bis(p-tolylmethyl)BLAH…

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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) 4.89 2.35 -10.64 0 8 0 77 456.55 4 ↓
Mid Mid (pH 6-8) 4.89 2.78 -32.97 1 8 1 78 457.558 4 ↓

Analogs

9707525
9707525

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Popular Name: bis[(2-fluorophenyl)methyl]-trimethyl-BLAHdione bis[(2-fluorophenyl)methyl]-trim…

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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) 4.22 3.04 -14.44 0 8 0 77 464.476 4 ↓
Mid Mid (pH 6-8) 4.22 3.27 -29.74 1 8 1 78 465.484 4 ↓

Analogs

9707524
9707524

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Popular Name: bis[(2-fluorophenyl)methyl]-trimethyl-BLAHdione bis[(2-fluorophenyl)methyl]-trim…

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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) 4.22 2.9 -12.73 0 8 0 77 464.476 4 ↓
Mid Mid (pH 6-8) 4.22 3.27 -36.39 1 8 1 78 465.484 4 ↓

Analogs

9707527
9707527

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Popular Name: bis[(4-fluorophenyl)methyl]-trimethyl-BLAHdione bis[(4-fluorophenyl)methyl]-trim…

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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) 4.32 3.01 -10.58 0 8 0 77 464.476 4 ↓
Mid Mid (pH 6-8) 4.32 3.45 -38.73 1 8 1 78 465.484 4 ↓

Analogs

9707526
9707526

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Popular Name: bis[(4-fluorophenyl)methyl]-trimethyl-BLAHdione bis[(4-fluorophenyl)methyl]-trim…

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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) 4.32 3.18 -10.69 0 8 0 77 464.476 4 ↓
Mid Mid (pH 6-8) 4.32 3.61 -38.39 1 8 1 78 465.484 4 ↓

Analogs

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Popular Name: dibenzyl-methyl-tert-butyl-BLAHdione dibenzyl-methyl-tert-butyl-BLAHd…

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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) 4.95 2.06 -9.04 0 8 0 77 456.55 5 ↓
Mid Mid (pH 6-8) 4.95 2.37 -34.12 1 8 1 78 457.558 5 ↓

Parameters Provided:

ring.id = 7898
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 = 7898 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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