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Analogs

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Popular Name: 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-butyl-N-methyl-acetamide 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]…

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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) 2.00 10.77 -17.25 0 8 0 76 360.462 6 ↓
Lo Low (pH 4.5-6) 2.00 11.05 -42 1 8 1 77 361.47 6 ↓

Analogs

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Popular Name: 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-isopropyl-acetamide 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]…

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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) 1.00 7.97 -16.76 1 8 0 85 332.408 4 ↓

Analogs

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Popular Name: 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(1R)-1-methylpropyl]acetamide 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]…

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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) 1.53 8.93 -16.59 1 8 0 85 346.435 5 ↓
Lo Low (pH 4.5-6) 1.53 9.21 -41.49 2 8 1 86 347.443 5 ↓

Analogs

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Popular Name: 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(1S)-1-methylpropyl]acetamide 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]…

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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) 1.53 8.94 -16.54 1 8 0 85 346.435 5 ↓
Lo Low (pH 4.5-6) 1.53 9.22 -41.43 2 8 1 86 347.443 5 ↓

Analogs

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Popular Name: 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-isopentyl-acetamide 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]…

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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) 1.98 9.2 -16.44 1 8 0 85 360.462 6 ↓
Lo Low (pH 4.5-6) 1.98 9.48 -41.7 2 8 1 86 361.47 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-butyl-acetamide 2-[8-(azepan-1-yl)-3-oxo-[1,2,4]…

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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) 1.76 8.69 -16.45 1 8 0 85 346.435 6 ↓

Parameters Provided:

ring.id = 376442
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 = 376442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=376442&filter.purchasability=annotated

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