UCSF
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Analogs

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Popular Name: 2-ethyl-7-[(2-methylsulfanylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-ethyl-7-[(2-methylsulfanylanil…

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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) 2.62 7.11 -15.53 1 5 0 59 332.454 5 ↓
Lo Low (pH 4.5-6) 2.62 7.53 -38.2 2 5 1 61 333.462 5 ↓

Analogs

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Popular Name: 7-[(2,6-dimethylanilino)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[(2,6-dimethylanilino)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) 2.10 7.2 -14.13 1 5 0 59 314.414 4 ↓
Lo Low (pH 4.5-6) 2.10 7.63 -39.45 2 5 1 61 315.422 4 ↓

Analogs

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Popular Name: 7-[(N-[(2S)-2-hydroxybutyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[(N-[(2S)-2-hydroxybutyl]anili…

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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) 2.14 6.4 -16.78 1 6 0 71 344.44 6 ↓
Lo Low (pH 4.5-6) 2.14 6.85 -43.48 2 6 1 72 345.448 6 ↓

Analogs

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Popular Name: 7-[(N-[(2R)-2-hydroxybutyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[(N-[(2R)-2-hydroxybutyl]anili…

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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) 2.14 6.28 -16.64 1 6 0 71 344.44 6 ↓
Lo Low (pH 4.5-6) 2.14 6.72 -43.47 2 6 1 72 345.448 6 ↓

Analogs

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Popular Name: 7-[(N-isopropyl-4-methyl-anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[(N-isopropyl-4-methyl-anilino…

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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) 3.02 8.94 -14.9 0 5 0 51 328.441 4 ↓
Lo Low (pH 4.5-6) 3.02 9.22 -34.11 1 5 1 52 329.449 4 ↓

Parameters Provided:

ring.id = 29808
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 = 29808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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