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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-(3-thienylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-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) 0.63 0.39 -11.7 1 4 0 49 288.438 6 ↓
Mid Mid (pH 6-8) 0.63 2.74 -51.69 2 4 1 51 289.446 6 ↓
Lo Low (pH 4.5-6) 0.63 3.9 -148.32 3 4 2 55 290.454 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(3-thienylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-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) 0.63 0.43 -12.13 1 4 0 49 288.438 6 ↓
Mid Mid (pH 6-8) 0.63 2.75 -52.78 2 4 1 51 289.446 6 ↓
Lo Low (pH 4.5-6) 0.63 1.57 -61.19 2 4 1 54 289.446 6 ↓

Analogs

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Popular Name: N-[(5-bromo-3-thienyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(5-bromo-3-thienyl)methyl]-N'…

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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) 1.57 1.12 -11.88 1 4 0 49 367.334 6 ↓
Mid Mid (pH 6-8) 1.57 3.46 -55.28 2 4 1 51 368.342 6 ↓
Lo Low (pH 4.5-6) 1.57 2.3 -62.45 2 4 1 54 368.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-bromo-3-thienyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(5-bromo-3-thienyl)methyl]-N'…

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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) 1.57 1.11 -12.19 1 4 0 49 367.334 6 ↓
Mid Mid (pH 6-8) 1.57 3.44 -56.42 2 4 1 51 368.342 6 ↓
Lo Low (pH 4.5-6) 1.57 2.26 -63.09 2 4 1 54 368.342 6 ↓

Parameters Provided:

ring.id = 54550
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 = 54550 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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