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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-azepan-3-yl]-3,4-dimethyl-pyrrole-2,5-dione 1-[(3R)-azepan-3-yl]-3,4-dimethy…

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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) 0.87 4.37 -38.37 2 4 1 56 223.296 1 ↓
Hi High (pH 8-9.5) 0.87 3.11 -6.56 1 4 0 51 222.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-azepan-3-yl]-3,4-dimethyl-pyrrole-2,5-dione 1-[(3S)-azepan-3-yl]-3,4-dimethy…

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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) 0.87 4.51 -40.01 2 4 1 56 223.296 1 ↓
Hi High (pH 8-9.5) 0.87 3.21 -6.43 1 4 0 51 222.288 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-azepan-3-yl]-3-methyl-pyrrole-2,5-dione 1-[(3R)-azepan-3-yl]-3-methyl-py…

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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) 0.49 3.7 -38.76 2 4 1 56 209.269 1 ↓
Hi High (pH 8-9.5) 0.49 2.44 -6.77 1 4 0 51 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-azepan-3-yl]-3-methyl-pyrrole-2,5-dione 1-[(3S)-azepan-3-yl]-3-methyl-py…

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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) 0.49 3.85 -40.28 2 4 1 56 209.269 1 ↓
Hi High (pH 8-9.5) 0.49 2.55 -6.64 1 4 0 51 208.261 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-azepan-3-yl]pyrrole-2,5-dione 1-[(3R)-azepan-3-yl]pyrrole-2,5-…

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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) 0.12 2.94 -40.12 2 4 1 56 195.242 1 ↓
Hi High (pH 8-9.5) 0.12 1.58 -7.92 1 4 0 51 194.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-azepan-3-yl]pyrrole-2,5-dione 1-[(3S)-azepan-3-yl]pyrrole-2,5-…

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) 0.12 3.18 -40.35 2 4 1 56 195.242 1 ↓
Hi High (pH 8-9.5) 0.12 1.9 -7.47 1 4 0 51 194.234 1 ↓

Parameters Provided:

ring.id = 395313
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 = 395313 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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