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Popular Name: 5-[(2-chloro-4-fluoro-benzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2-chloro-4-fluoro-benzyl)thi…

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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) 4.58 1.53 -15.29 0 5 0 52 366.849 5 ↓

Analogs

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Popular Name: 5-[(2,4-dichlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2,4-dichlorobenzyl)thio]-2,6…

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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) 5.10 0.64 -14.8 0 5 0 52 383.304 5 ↓

Analogs

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Popular Name: 5-[(2,3-dichlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2,3-dichlorobenzyl)thio]-2,6…

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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) 5.07 0.66 -16.14 0 5 0 52 383.304 5 ↓

Analogs

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Popular Name: 5-[(2,6-dichlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2,6-dichlorobenzyl)thio]-2,6…

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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) 5.07 0.63 -15.03 0 5 0 52 383.304 5 ↓

Analogs

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Popular Name: 5-[(2-chloro-6-fluoro-benzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2-chloro-6-fluoro-benzyl)thi…

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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) 4.56 1.49 -15.58 0 5 0 52 366.849 5 ↓

Analogs

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Popular Name: 3-[[(2,6-diethyl-7-keto-pyrazolo[4,3-d]pyrimidin-5-yl)thio]methyl]-4-methoxy-benzaldehyde 3-[[(2,6-diethyl-7-keto-pyrazolo…

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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) 3.59 1.46 -19.71 0 7 0 79 372.45 7 ↓

Analogs

36615140
36615140

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Popular Name: 5-(benzylthio)-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-(benzylthio)-2,6-diethyl-pyraz…

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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) 3.81 0.94 -14.5 0 5 0 52 314.414 5 ↓

Analogs

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Popular Name: 5-[(3-chlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(3-chlorobenzyl)thio]-2,6-die…

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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) 4.47 0.8 -14.95 0 5 0 52 348.859 5 ↓

Analogs

36615140
36615140

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Popular Name: 2,6-diethyl-5-[(2-methylbenzyl)thio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(2-methylbenzyl)t…

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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) 4.21 1.2 -14.36 0 5 0 52 328.441 5 ↓

Analogs

36615140
36615140

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Popular Name: 2,6-diethyl-5-[(3-methylbenzyl)thio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(3-methylbenzyl)t…

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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) 4.24 1.27 -14.4 0 5 0 52 328.441 5 ↓

Analogs

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Popular Name: 5-[(2-chlorobenzyl)thio]-2,6-diethyl-pyrazolo[4,3-d]pyrimidin-7-one 5-[(2-chlorobenzyl)thio]-2,6-die…

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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) 4.44 0.79 -15.18 0 5 0 52 348.859 5 ↓

Analogs

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Popular Name: 2,6-diethyl-5-[(3-nitrobenzyl)thio]pyrazolo[4,3-d]pyrimidin-7-one 2,6-diethyl-5-[(3-nitrobenzyl)th…

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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 1.46 -20.12 0 8 0 98 359.411 6 ↓

Parameters Provided:

ring.id = 242164
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 = 242164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=242164&filter.purchasability=annotated

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