UCSF
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Analogs

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Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-(1H-imidazol-5-yl)methanamine N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) -0.65 2.09 -39.49 3 5 1 64 198.246 4 ↓
Mid Mid (pH 6-8) -0.65 0.66 -10.46 2 5 0 59 197.238 4 ↓
Mid Mid (pH 6-8) -0.65 1.15 -34.96 3 5 1 60 198.246 4 ↓

Analogs

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Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-1-(1H-imidazol-5-yl)methanamine N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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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) -0.65 2.13 -38.13 3 5 1 64 198.246 4 ↓
Mid Mid (pH 6-8) -0.65 0.76 -9.03 2 5 0 59 197.238 4 ↓
Mid Mid (pH 6-8) -0.65 1.25 -34.31 3 5 1 60 198.246 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1,4-dioxan-2-yl]methyl]-1-(4-methyl-1H-imidazol-5-yl)methanamine N-[[(2R)-1,4-dioxan-2-yl]methyl]…

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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) -0.43 2.62 -39.33 3 5 1 64 212.273 4 ↓
Hi High (pH 8-9.5) -0.43 1.2 -10.34 2 5 0 59 211.265 4 ↓
Mid Mid (pH 6-8) -0.43 3.06 -103.28 4 5 2 65 213.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1,4-dioxan-2-yl]methyl]-1-(4-methyl-1H-imidazol-5-yl)methanamine N-[[(2S)-1,4-dioxan-2-yl]methyl]…

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) -0.43 2.66 -37.79 3 5 1 64 212.273 4 ↓
Hi High (pH 8-9.5) -0.43 1.3 -8.94 2 5 0 59 211.265 4 ↓
Mid Mid (pH 6-8) -0.43 3.1 -103.15 4 5 2 65 213.281 4 ↓

Parameters Provided:

ring.id = 152827
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 = 152827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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