UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[2-(3-pyridyl)ethyl]thiochroman-4-amine (4R)-N-[2-(3-pyridyl)ethyl]thioc…

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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) 1.86 7.8 -5.75 1 2 0 25 270.401 4 ↓
Mid Mid (pH 6-8) 1.86 8.62 -51.08 2 2 1 29 271.409 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(3-pyridyl)ethyl]thiochroman-4-amine (4S)-N-[2-(3-pyridyl)ethyl]thioc…

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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) 1.86 7.44 -6.42 1 2 0 25 270.401 4 ↓
Mid Mid (pH 6-8) 1.86 8.62 -50.86 2 2 1 29 271.409 4 ↓

Analogs

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Popular Name: (4S)-8-fluoro-N-[2-(3-pyridyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[2-(3-pyridyl)et…

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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) 1.98 7.49 -8.76 1 2 0 25 288.391 4 ↓
Lo Low (pH 4.5-6) 1.98 9.14 -117.01 3 2 2 31 290.407 4 ↓
Lo Low (pH 4.5-6) 1.98 8.67 -57.52 2 2 1 29 289.399 4 ↓

Analogs

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Popular Name: (4R)-8-fluoro-N-[2-(3-pyridyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[2-(3-pyridyl)et…

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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) 1.98 7.84 -7.85 1 2 0 25 288.391 4 ↓
Lo Low (pH 4.5-6) 1.98 9.14 -116.42 3 2 2 31 290.407 4 ↓
Lo Low (pH 4.5-6) 1.98 8.67 -57.8 2 2 1 29 289.399 4 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[2-(3-pyridyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[2-(3-pyridyl)et…

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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) 2.52 7.95 -5.77 1 2 0 25 304.846 4 ↓
Lo Low (pH 4.5-6) 2.52 8.42 -34 2 2 1 26 305.854 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[2-(3-pyridyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[2-(3-pyridyl)et…

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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) 2.52 8.31 -5.28 1 2 0 25 304.846 4 ↓
Lo Low (pH 4.5-6) 2.52 8.77 -36.13 2 2 1 26 305.854 4 ↓

Parameters Provided:

ring.id = 572921
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 = 572921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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