UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[1-(2-isoindolin-2-ylethyl)triazol-4-yl]-N-methyl-methanamine 1-[1-(2-isoindolin-2-ylethyl)tri…

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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) 0.67 6.32 -100.96 3 5 2 52 259.357 5 ↓
Hi High (pH 8-9.5) 0.67 4.87 -48.04 2 5 1 47 258.349 5 ↓

Analogs

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Popular Name: N-[[1-(2-isoindolin-2-ylethyl)triazol-4-yl]methyl]ethanamine N-[[1-(2-isoindolin-2-ylethyl)tr…

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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) 1.04 7.18 -100.79 3 5 2 52 273.384 6 ↓
Hi High (pH 8-9.5) 1.04 5.8 -47.79 2 5 1 47 272.376 6 ↓

Analogs

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Popular Name: N-[[1-(2-isoindolin-2-ylethyl)triazol-4-yl]methyl]propan-1-amine N-[[1-(2-isoindolin-2-ylethyl)tr…

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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) 1.54 7.93 -102.03 3 5 2 52 287.411 7 ↓

Analogs

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Popular Name: N-[[1-(2-isoindolin-2-ylethyl)triazol-4-yl]methyl]propan-2-amine N-[[1-(2-isoindolin-2-ylethyl)tr…

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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) 1.34 7.69 -99.36 3 5 2 52 287.411 6 ↓
Hi High (pH 8-9.5) 1.34 6.5 -47.57 2 5 1 47 286.403 6 ↓

Analogs

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Popular Name: [1-(2-isoindolin-2-ylethyl)triazol-4-yl]methanamine [1-(2-isoindolin-2-ylethyl)triaz…

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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) 0.29 4.44 -105.58 4 5 2 63 245.33 4 ↓
Hi High (pH 8-9.5) 0.29 4.03 -50.23 3 5 1 61 244.322 4 ↓

Parameters Provided:

ring.id = 224595
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 = 224595 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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