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Analogs

6784752
6784752

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Popular Name: 3,7-dimethyl-5-oxo-N-(3,4,5-trimethoxyphenyl)-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-sulf 3,7-dimethyl-5-oxo-N-(3,4,5-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) 1.56 -2.64 -17.85 1 9 0 108 425.488 6 ↓
Hi High (pH 8-9.5) 1.56 -2.06 -55.69 0 9 -1 110 424.48 6 ↓

Analogs

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Popular Name: N-(4-bromo-3-methyl-phenyl)-3,7-dimethyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-sul N-(4-bromo-3-methyl-phenyl)-3,7-…

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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) 3.11 -3.69 -18.87 1 6 0 80 428.333 3 ↓
Hi High (pH 8-9.5) 3.11 -3.12 -52.16 0 6 -1 82 427.325 3 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 2.19 -1.48 -20.46 1 10 0 133 451.482 7 ↓
Hi High (pH 8-9.5) 2.19 -0.9 -57.66 0 10 -1 135 450.474 7 ↓

Analogs

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Popular Name: N-(4-bromophenyl)-3,7-dimethyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-triene-4-sulfonamide N-(4-bromophenyl)-3,7-dimethyl-5…

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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) 2.73 -4.19 -13.95 1 6 0 80 414.306 3 ↓
Hi High (pH 8-9.5) 2.73 -3.62 -51.19 0 6 -1 82 413.298 3 ↓

Analogs

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Popular Name: 3,7-dimethyl-5-oxo-N-[4-(trifluoromethoxy)phenyl]thiazolo[3,2-a]pyrimidine-6-sulfonamide 3,7-dimethyl-5-oxo-N-[4-(trifluo…

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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) 2.89 5.71 -52.86 0 7 -1 92 418.398 5 ↓
Mid Mid (pH 6-8) 2.89 6.12 -53.82 1 7 0 93 419.406 5 ↓
Lo Low (pH 4.5-6) 2.89 6.09 -44.25 2 7 1 91 420.414 5 ↓

Parameters Provided:

ring.id = 7622
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 = 7622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7622&filter.purchasability=annotated

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