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Analogs

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Popular Name: 1,2,3,4,4A,5-Hexahydrobenzo[b]pyrazino[1,2-d][1,4]diazepin-6(7H)-one dihydrochloride 1,2,3,4,4A,5-Hexahydrobenzo[b]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) 1.81 2.6 -44.39 3 4 1 49 218.28 0 ↓
Hi High (pH 8-9.5) 1.81 1.27 -6.28 2 4 0 44 217.272 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4,4A,5-Hexahydrobenzo[b]pyrazino[1,2-d][1,4]diazepin-6(7H)-one dihydrochloride 1,2,3,4,4A,5-Hexahydrobenzo[b]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) 1.81 2.64 -44.41 3 4 1 49 218.28 0 ↓
Hi High (pH 8-9.5) 1.81 1.27 -6.65 2 4 0 44 217.272 0 ↓

Analogs

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Popular Name: (4aS)-10-bromo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[2,1-d][1,5]benzodiazepin-6-one (4aS)-10-bromo-2,3,4,4a,5,7-hexa…

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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) 2.59 3.26 -45.42 3 4 1 49 297.176 0 ↓
Hi High (pH 8-9.5) 2.59 1.9 -5.44 2 4 0 44 296.168 0 ↓

Analogs

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Popular Name: (4aR)-10-bromo-2,3,4,4a,5,7-hexahydro-1H-pyrazino[2,1-d][1,5]benzodiazepin-6-one (4aR)-10-bromo-2,3,4,4a,5,7-hexa…

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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) 2.59 3.25 -45.45 3 4 1 49 297.176 0 ↓
Hi High (pH 8-9.5) 2.59 1.88 -5.8 2 4 0 44 296.168 0 ↓

Analogs

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Popular Name: 10-METHYL-1,2,3,4,4A,5-HEXAHYDROBENZO[B]PYRAZINO[1,2-D][1,4]DIAZEPIN-6(7H)-ONE 10-METHYL-1,2,3,4,4A,5-HEXAHYDRO…

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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) 2.23 3.29 -44.41 3 4 1 49 232.307 0 ↓
Hi High (pH 8-9.5) 2.23 1.96 -6.1 2 4 0 44 231.299 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-METHYL-1,2,3,4,4A,5-HEXAHYDROBENZO[B]PYRAZINO[1,2-D][1,4]DIAZEPIN-6(7H)-ONE 10-METHYL-1,2,3,4,4A,5-HEXAHYDRO…

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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) 2.23 3.29 -44.36 3 4 1 49 232.307 0 ↓
Hi High (pH 8-9.5) 2.23 1.95 -6.46 2 4 0 44 231.299 0 ↓

Parameters Provided:

ring.id = 462840
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 = 462840 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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