UCSF
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Analogs

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Popular Name: 3-[[(1S)-1-cyclopropylethyl]-[(5-methylsulfanyl-2-thioxo-1,3,4-thiadiazol-3-yl)methyl]amino]propanen 3-[[(1S)-1-cyclopropylethyl]-[(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) 1.78 6.92 -9.13 0 4 0 45 314.505 7 ↓
Lo Low (pH 4.5-6) 1.78 9.09 -47.41 1 4 1 46 315.513 7 ↓

Analogs

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Popular Name: 3-[[(1R)-1-cyclopropylethyl]-[(5-methylsulfanyl-2-thioxo-1,3,4-thiadiazol-3-yl)methyl]amino]propanen 3-[[(1R)-1-cyclopropylethyl]-[(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) 1.78 6.72 -11.77 0 4 0 45 314.505 7 ↓
Lo Low (pH 4.5-6) 1.78 9.02 -46.41 1 4 1 46 315.513 7 ↓

Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]-5-methyl-1,3,4-thiadiazole-2-thione 3-[[cyclopropylmethyl(ethyl)amin…

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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) 1.36 8.21 -101.14 2 3 2 24 245.417 5 ↓
Mid Mid (pH 6-8) 1.36 8.1 -33.26 1 3 1 22 244.409 5 ↓
Mid Mid (pH 6-8) 1.36 5.99 -8.62 0 3 0 21 243.401 5 ↓

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Popular Name: ethyl ethyl

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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) 1.71 4.67 -7.91 1 6 0 59 302.425 7 ↓
Hi High (pH 8-9.5) 1.11 2.88 -36.75 0 6 -1 66 301.417 7 ↓
Mid Mid (pH 6-8) 1.71 7.1 -37.84 2 6 1 61 303.433 7 ↓

Parameters Provided:

ring.id = 298182
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 = 298182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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