UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-1-[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzothiophen-2-yl]methanamine N-methyl-1-[3-[(1-oxo-1,4-thiazi…

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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) 1.29 4.31 -53.09 2 3 1 37 309.48 4 ↓
Hi High (pH 8-9.5) 1.29 2.86 -14.63 1 3 0 32 308.472 4 ↓
Mid Mid (pH 6-8) 1.29 6.41 -133.2 3 3 2 38 310.488 4 ↓

Analogs

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Popular Name: N-[[3-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzothiophen-2-yl]methyl]ethanamine N-[[3-[(1-oxo-1,4-thiazinan-4-yl…

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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) 1.67 5.18 -51.86 2 3 1 37 323.507 5 ↓
Hi High (pH 8-9.5) 1.67 3.8 -14.37 1 3 0 32 322.499 5 ↓
Mid Mid (pH 6-8) 1.67 7.29 -133.51 3 3 2 38 324.515 5 ↓

Analogs

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Popular Name: 1-[4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzothiophen-2-yl]-N-methyl-methanamine 1-[4-fluoro-3-[(1-oxo-1,4-thiazi…

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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) 1.41 4.2 -51.76 2 3 1 37 327.47 4 ↓
Hi High (pH 8-9.5) 1.41 2.77 -12.9 1 3 0 32 326.462 4 ↓
Mid Mid (pH 6-8) 1.41 6.32 -124.41 3 3 2 38 328.478 4 ↓

Analogs

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Popular Name: [4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzothiophen-2-yl]methanamine [4-fluoro-3-[(1-oxo-1,4-thiazina…

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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) 1.03 2.49 -57.44 3 3 1 48 313.443 3 ↓
Hi High (pH 8-9.5) 1.03 2.12 -14.14 2 3 0 46 312.435 3 ↓
Mid Mid (pH 6-8) 1.03 4.58 -130.66 4 3 2 49 314.451 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzothiophen-2-yl]methanamine [3-[(1-oxo-1,4-thiazinan-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) 0.92 2.6 -58.64 3 3 1 48 295.453 3 ↓
Hi High (pH 8-9.5) 0.92 2.21 -15.01 2 3 0 46 294.445 3 ↓
Mid Mid (pH 6-8) 0.92 4.68 -138.73 4 3 2 49 296.461 3 ↓

Parameters Provided:

ring.id = 249474
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 = 249474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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