UCSF
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Analogs

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Popular Name: N-ethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclohexanamine N-ethyl-N-[(6-nitro-4H-1,3-benzo…

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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) 3.70 9.43 -39.32 1 6 1 69 321.397 5 ↓
Hi High (pH 8-9.5) 3.70 7.64 -6.26 0 6 0 68 320.389 5 ↓

Analogs

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Popular Name: N,4-dimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclohexanamine N,4-dimethyl-N-[(6-nitro-4H-1,3-…

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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) 3.09 9.73 -41.77 1 6 1 69 321.397 4 ↓
Hi High (pH 8-9.5) 3.09 7.31 -6.19 0 6 0 68 320.389 4 ↓

Analogs

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Popular Name: 8-[[methyl-(4-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine 8-[[methyl-(4-methylcyclohexyl)a…

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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) 2.21 6.88 -31.73 3 4 1 49 291.415 3 ↓

Parameters Provided:

ring.id = 29690
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 = 29690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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