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Popular Name: (1S)-N-methyl-1-(1-methylpyrazol-4-yl)-N-[(3R)-tetrahydrothiophen-3-yl]ethane-1,2-diamine (1S)-N-methyl-1-(1-methylpyrazol…

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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) -0.25 1.73 -49.69 3 4 1 49 241.384 4 ↓
Hi High (pH 8-9.5) -0.25 1.24 -6.19 2 4 0 47 240.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(1-methylpyrazol-4-yl)-N-[(3R)-tetrahydrothiophen-3-yl]ethane-1,2-diamine (1R)-N-methyl-1-(1-methylpyrazol…

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) -0.25 2.23 -55.54 3 4 1 49 241.384 4 ↓
Hi High (pH 8-9.5) -0.25 1.95 -7.42 2 4 0 47 240.376 4 ↓

Parameters Provided:

ring.id = 543192
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 = 543192 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543192&filter.purchasability=annotated

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