UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methanamine [(3S)-1-(3,4-dihydro-2H-1,5-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) 1.13 2.75 -51.74 3 4 1 49 249.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methanamine [(3R)-1-(3,4-dihydro-2H-1,5-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) 1.13 2.88 -51.61 3 4 1 49 249.334 2 ↓

Analogs

45650066
45650066
45650068
45650068

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Popular Name: (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propyl-pyrrolidin-3-amine (3R)-1-(3,4-dihydro-2H-1,5-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) 2.60 6.76 -47.96 2 4 1 38 277.388 4 ↓

Analogs

45650066
45650066
45650068
45650068

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propyl-pyrrolidin-3-amine (3S)-1-(3,4-dihydro-2H-1,5-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) 2.60 6.78 -47.74 2 4 1 38 277.388 4 ↓

Analogs

45650066
45650066
45650068
45650068

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-pyrrolidin-3-amine (3R)-1-(3,4-dihydro-2H-1,5-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) 2.10 5.99 -46.93 2 4 1 38 263.361 3 ↓

Analogs

45650066
45650066
45650068
45650068

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-pyrrolidin-3-amine (3S)-1-(3,4-dihydro-2H-1,5-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) 2.10 6.02 -46.76 2 4 1 38 263.361 3 ↓

Analogs

45650066
45650066
45650068
45650068

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-pyrrolidin-3-amine (3R)-1-(3,4-dihydro-2H-1,5-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) 1.72 5.17 -48.14 2 4 1 38 249.334 2 ↓

Analogs

45650066
45650066
45650068
45650068

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-pyrrolidin-3-amine (3S)-1-(3,4-dihydro-2H-1,5-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) 1.72 5.19 -47.91 2 4 1 38 249.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-amine (3S)-1-(3,4-dihydro-2H-1,5-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) 0.81 3.38 -53.62 3 4 1 49 235.307 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-amine (3R)-1-(3,4-dihydro-2H-1,5-benzo…

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) 0.81 3.4 -53.16 3 4 1 49 235.307 1 ↓

Parameters Provided:

ring.id = 46497
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 = 46497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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