UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686857
44686857
44686859
44686859
44686860
44686860
44686862
44686862

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Popular Name: (4R)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-fluoro-thiochroman-4-amine (4R)-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) 2.21 7.04 -50.76 2 2 1 20 295.447 4 ↓
Mid Mid (pH 6-8) 2.21 8.08 -40.94 2 2 1 16 295.447 4 ↓
Lo Low (pH 4.5-6) 2.21 9.33 -130.12 3 2 2 21 296.455 4 ↓

Analogs

44686857
44686857
44686859
44686859
44686860
44686860
44686862
44686862

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-8-fluoro-thiochroman-4-amine (4R)-N-[[(2S)-1-ethylpyrrolidin-…

Find On: PubMed — Wikipedia — Google

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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 8.26 -45.01 2 2 1 20 295.447 4 ↓
Mid Mid (pH 6-8) 2.21 8.78 -39.45 2 2 1 16 295.447 4 ↓
Lo Low (pH 4.5-6) 2.21 10.02 -132.69 3 2 2 21 296.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiochroman-4-amine (4R)-6-chloro-N-[[(2R)-1-ethylpy…

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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) 2.75 8.57 -40.41 2 2 1 20 311.902 4 ↓
Mid Mid (pH 6-8) 2.75 9.38 -31.45 2 2 1 16 311.902 4 ↓
Lo Low (pH 4.5-6) 2.75 10.45 -123.27 3 2 2 21 312.91 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiochroman-4-amine (4R)-6-chloro-N-[[(2S)-1-ethylpy…

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) 2.75 8.73 -39.51 2 2 1 20 311.902 4 ↓
Mid Mid (pH 6-8) 2.75 9.25 -34.61 2 2 1 16 311.902 4 ↓
Lo Low (pH 4.5-6) 2.75 10.5 -122.62 3 2 2 21 312.91 4 ↓

Parameters Provided:

ring.id = 548171
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 = 548171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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