UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2H-1,2,4-triazine-3,5-dione 6-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

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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) -0.85 -0.5 -51.46 5 7 1 109 252.298 1 ↓
Mid Mid (pH 6-8) -0.39 -2.2 -71.86 4 7 0 113 251.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2H-1,2,4-triazine-3,5-dione 6-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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Activity (Go SEA)

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) -0.85 -0.51 -52.92 5 7 1 109 252.298 1 ↓
Mid Mid (pH 6-8) -0.39 -2.2 -73.54 4 7 0 113 251.29 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3aR,5S,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,4-dimethyl-1,2,4-triazine-3,5-di 6-[(3aR,5S,7aS)-5-amino-1,3,3a,4…

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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) -0.71 3.5 -52.82 3 7 1 88 280.352 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3aR,5R,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,4-dimethyl-1,2,4-triazine-3,5-di 6-[(3aR,5R,7aS)-5-amino-1,3,3a,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.71 3.48 -50.1 3 7 1 88 280.352 1 ↓

Parameters Provided:

ring.id = 116299
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 = 116299 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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