UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)isoxazole-3-carboxylic 5-(1,3,4,5-tetrahydro-2-benzazep…

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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) 2.19 8.71 -68.3 1 5 0 71 272.304 3 ↓
Hi High (pH 8-9.5) 2.19 6.62 -50.79 0 5 -1 69 271.296 3 ↓

Analogs

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Popular Name: N-methyl-1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)isoxazol-3-yl]methanamine N-methyl-1-[5-(1,3,4,5-tetrahydr…

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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) 2.17 8.03 -98.66 3 4 2 47 273.38 4 ↓
Hi High (pH 8-9.5) 2.17 5.94 -42.4 2 4 1 46 272.372 4 ↓

Analogs

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Popular Name: N-[[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(1,3,4,5-tetrahydro-2-benz…

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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 8.89 -98.54 3 4 2 47 287.407 5 ↓
Hi High (pH 8-9.5) 2.55 6.8 -41.5 2 4 1 46 286.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)isoxazol-3-yl]methanamine [5-(1,3,4,5-tetrahydro-2-benzaze…

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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) 1.80 6.15 -103.62 4 4 2 58 259.353 3 ↓
Hi High (pH 8-9.5) 1.80 4.05 -48.01 3 4 1 57 258.345 3 ↓

Parameters Provided:

ring.id = 314737
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 = 314737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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