UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44687080
44687080
44687083
44687083
44687085
44687085
44687087
44687087

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[[(2R)-1-ethylpyr…

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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) 2.77 10.15 -111.85 3 3 2 30 355.32 4 ↓
Mid Mid (pH 6-8) 2.77 9.3 -29.84 2 3 1 26 354.312 4 ↓

Analogs

44687080
44687080
44687083
44687083
44687085
44687085
44687087
44687087

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-8-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-8-bromo-N-[[(2S)-1-ethylpyr…

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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) 2.77 10.17 -106.84 3 3 2 30 355.32 4 ↓
Mid Mid (pH 6-8) 2.77 9.25 -27.83 2 3 1 26 354.312 4 ↓

Analogs

44687111
44687111
44687114
44687114
44687117
44687117
44687120
44687120
45693143
45693143

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[[(2R)-1-ethylpyrrolidin-…

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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) 2.38 8.49 -29.46 2 3 1 29 289.443 4 ↓
Mid Mid (pH 6-8) 2.38 9.44 -28.04 2 3 1 26 289.443 4 ↓
Lo Low (pH 4.5-6) 2.38 10.28 -106.06 3 3 2 30 290.451 4 ↓

Analogs

44687111
44687111
44687114
44687114
44687117
44687117
44687120
44687120

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (5R)-N-[[(2S)-1-ethylpyrrolidin-…

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) 2.38 8.5 -32.58 2 3 1 29 289.443 4 ↓
Mid Mid (pH 6-8) 2.38 9.39 -26.53 2 3 1 26 289.443 4 ↓
Lo Low (pH 4.5-6) 2.38 10.3 -101.36 3 3 2 30 290.451 4 ↓

Parameters Provided:

ring.id = 548175
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 = 548175 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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