UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-N-(cyclobutylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-1-(3,4…

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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) 1.55 5.3 -52.96 3 4 1 49 291.415 5 ↓
Lo Low (pH 4.5-6) 1.55 7 -128.62 4 4 2 51 292.423 5 ↓

Analogs

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Popular Name: (1S)-N-(cyclobutylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-1-(3,4…

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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) 1.55 5.07 -51.99 3 4 1 49 291.415 5 ↓
Lo Low (pH 4.5-6) 1.55 6.9 -126.31 4 4 2 51 292.423 5 ↓

Analogs

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Popular Name: 1-(9-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(cyclobutylmethyl)methanamine 1-(9-bromo-3,4-dihydro-2H-1,5-be…

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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) 3.25 7.91 -47.84 2 3 1 35 327.242 4 ↓

Analogs

37985074
37985074

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Popular Name: 1-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(cyclobutylmethyl)methanamine 1-(9-chloro-3,4-dihydro-2H-1,5-b…

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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) 3.12 7.8 -48.08 2 3 1 35 282.791 4 ↓

Analogs

44512057
44512057
44512059
44512059

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(cyclobutylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (1S)-N-(cyclobutylmethyl)-1-(3,4…

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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) 2.88 7.9 -44.19 2 3 1 35 262.373 4 ↓

Analogs

44512057
44512057
44512059
44512059

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclobutylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (1R)-N-(cyclobutylmethyl)-1-(3,4…

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) 2.88 7.88 -44.81 2 3 1 35 262.373 4 ↓

Parameters Provided:

ring.id = 217258
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 = 217258 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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