UCSF
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Analogs

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Popular Name: (2S)-2-(4-methyl-1,4-diazepan-1-yl)-2-pyrimidin-4-yl-ethanamine (2S)-2-(4-methyl-1,4-diazepan-1-…

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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) -0.80 3.72 -105.44 4 5 2 61 237.351 3 ↓
Hi High (pH 8-9.5) -0.80 1.45 -5.63 2 5 0 58 235.335 3 ↓
Mid Mid (pH 6-8) -0.80 2.15 -41.69 3 5 1 60 236.343 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(pyrimidin-4-ylmethyl)-1,4-diazepane 1-(pyrimidin-4-ylmethyl)-1,4-dia…

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) -0.38 2.83 -40.57 2 4 1 46 193.274 2 ↓
Hi High (pH 8-9.5) -0.38 3.18 -34.76 2 4 1 42 193.274 2 ↓
Hi High (pH 8-9.5) -0.38 1.11 -5.48 1 4 0 41 192.266 2 ↓

Parameters Provided:

ring.id = 521434
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 = 521434 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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