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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane 1-[(5-methylpyrazin-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) 0.06 2.05 -33.02 2 4 1 42 207.301 2 ↓
Hi High (pH 8-9.5) 0.06 1.75 -40.02 2 4 1 46 207.301 2 ↓
Hi High (pH 8-9.5) 0.06 -0.03 -5.3 1 4 0 41 206.293 2 ↓

Analogs

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Popular Name: (5R)-5-ethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane (5R)-5-ethyl-1-[(5-methylpyrazin…

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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) 1.28 2.69 -37.13 2 4 1 46 235.355 3 ↓
Hi High (pH 8-9.5) 1.28 3.56 -33.65 2 4 1 42 235.355 3 ↓
Hi High (pH 8-9.5) 1.28 1.51 -5.14 1 4 0 41 234.347 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-ethyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane (5S)-5-ethyl-1-[(5-methylpyrazin…

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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) 1.28 3.66 -35.2 2 4 1 46 235.355 3 ↓
Hi High (pH 8-9.5) 1.28 4.43 -36.15 2 4 1 42 235.355 3 ↓
Hi High (pH 8-9.5) 1.28 2.54 -4.6 1 4 0 41 234.347 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-6-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane (6S)-6-methyl-1-[(5-methylpyrazi…

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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) 0.54 2.33 -35.42 2 4 1 42 221.328 2 ↓
Hi High (pH 8-9.5) 0.54 1.78 -40.11 2 4 1 46 221.328 2 ↓
Hi High (pH 8-9.5) 0.54 0.41 -5.15 1 4 0 41 220.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane (6R)-6-methyl-1-[(5-methylpyrazi…

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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) 0.54 3.3 -35.54 2 4 1 42 221.328 2 ↓
Hi High (pH 8-9.5) 0.54 2.27 -36.28 2 4 1 46 221.328 2 ↓
Hi High (pH 8-9.5) 0.54 1.01 -4.43 1 4 0 41 220.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane (5S)-5-methyl-1-[(5-methylpyrazi…

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) 0.74 3.48 -35.89 2 4 1 42 221.328 2 ↓
Hi High (pH 8-9.5) 0.74 2.83 -35.8 2 4 1 46 221.328 2 ↓
Hi High (pH 8-9.5) 0.74 1.61 -4.85 1 4 0 41 220.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-1-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepane (5R)-5-methyl-1-[(5-methylpyrazi…

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) 0.74 2.76 -33.43 2 4 1 42 221.328 2 ↓
Hi High (pH 8-9.5) 0.74 0.66 -5.3 1 4 0 41 220.32 2 ↓
Hi High (pH 8-9.5) 0.74 1.86 -37.61 2 4 1 46 221.328 2 ↓

Parameters Provided:

ring.id = 210436
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 = 210436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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