UCSF
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Analogs

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Popular Name: 5-(dimethylamino)-3-[[2-furylmethyl(prop-2-ynyl)amino]methyl]-1,3,4-thiadiazole-2-thione 5-(dimethylamino)-3-[[2-furylmet…

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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) 1.45 6.94 -12.18 0 5 0 37 308.432 6 ↓
Lo Low (pH 4.5-6) 1.45 9.33 -31.62 1 5 1 39 309.44 6 ↓

Analogs

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Popular Name: 3-[[(5-bromo-2-furyl)methyl-methyl-amino]methyl]-5-isopropoxy-1,3,4-thiadiazole-2-thione 3-[[(5-bromo-2-furyl)methyl-meth…

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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) 2.91 7.47 -40.4 1 5 1 45 379.325 6 ↓
Hi High (pH 8-9.5) 2.91 4.89 -6.59 0 5 0 43 378.317 6 ↓

Analogs

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Popular Name: 3-[[(5-bromo-2-furyl)methyl-methyl-amino]methyl]-5-ethoxy-1,3,4-thiadiazole-2-thione 3-[[(5-bromo-2-furyl)methyl-meth…

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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 6.65 -40.51 1 5 1 45 365.298 6 ↓
Hi High (pH 8-9.5) 2.55 4.06 -6.61 0 5 0 43 364.29 6 ↓

Analogs

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Popular Name: 3-[[(5-bromo-2-furyl)methyl-methyl-amino]methyl]-5-(2-methoxyethylamino)-1,3,4-thiadiazole-2-thione 3-[[(5-bromo-2-furyl)methyl-meth…

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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) 1.96 7.25 -39.33 2 6 1 57 394.34 8 ↓
Hi High (pH 8-9.5) 1.96 4.81 -9.46 1 6 0 55 393.332 8 ↓

Parameters Provided:

ring.id = 165046
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 = 165046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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