UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-6-fluoro-N-[(1-methyltriazol-4-yl)methyl]thiochroman-4-amine (4R)-6-fluoro-N-[(1-methyltriazo…

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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) 0.99 6.2 -51.07 2 4 1 47 279.364 3 ↓
Mid Mid (pH 6-8) 0.99 5.01 -13.89 1 4 0 43 278.356 3 ↓

Analogs

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Popular Name: (4S)-6-fluoro-N-[(1-methyltriazol-4-yl)methyl]thiochroman-4-amine (4S)-6-fluoro-N-[(1-methyltriazo…

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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) 0.99 6.2 -50.16 2 4 1 47 279.364 3 ↓
Mid Mid (pH 6-8) 0.99 5.37 -13.32 1 4 0 43 278.356 3 ↓

Analogs

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Popular Name: (4R)-6-chloro-N-[(1-methyltriazol-4-yl)methyl]thiochroman-4-amine (4R)-6-chloro-N-[(1-methyltriazo…

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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) 1.50 6.65 -50.19 2 4 1 47 295.819 3 ↓
Mid Mid (pH 6-8) 1.50 5.45 -12.93 1 4 0 43 294.811 3 ↓

Analogs

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Popular Name: (4S)-6-chloro-N-[(1-methyltriazol-4-yl)methyl]thiochroman-4-amine (4S)-6-chloro-N-[(1-methyltriazo…

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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) 1.50 6.65 -49.27 2 4 1 47 295.819 3 ↓
Mid Mid (pH 6-8) 1.50 5.82 -12.49 1 4 0 43 294.811 3 ↓

Analogs

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Popular Name: (4R)-N-[(1-methyltriazol-4-yl)methyl]thiochroman-4-amine (4R)-N-[(1-methyltriazol-4-yl)me…

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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) 0.85 6.13 -50.14 2 4 1 47 261.374 3 ↓
Mid Mid (pH 6-8) 0.85 4.94 -12.19 1 4 0 43 260.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1-methyltriazol-4-yl)methyl]thiochroman-4-amine (4S)-N-[(1-methyltriazol-4-yl)me…

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) 0.85 6.13 -48.3 2 4 1 47 261.374 3 ↓
Mid Mid (pH 6-8) 0.85 5.3 -12.06 1 4 0 43 260.366 3 ↓

Parameters Provided:

ring.id = 157332
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 = 157332 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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