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Analogs

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Popular Name: 3-butyl-8,9-dimethyl-7-(2-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-4,8,10-trien-2-imine 3-butyl-8,9-dimethyl-7-(2-pyridy…

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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) -0.79 11.66 -29.32 2 5 1 61 310.425 5 ↓
Lo Low (pH 4.5-6) 1.50 1.05 -75.8 3 5 2 62 311.433 5 ↓

Analogs

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Popular Name: N-butyl-8,9-dimethyl-7-(2-pyridylmethyl)-3,5,7-triazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine N-butyl-8,9-dimethyl-7-(2-pyridy…

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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) 3.06 -0.52 -13.34 1 5 0 55 309.417 6 ↓
Lo Low (pH 4.5-6) 3.06 -0.21 -32.6 2 5 1 56 310.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[7,8-dimethyl-9-(2-pyridylmethyl)-2,4,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-yl]-N',N'-dimet N-[7,8-dimethyl-9-(2-pyridylmeth…

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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) 1.92 -0.07 -46.96 2 6 1 60 339.467 7 ↓
Lo Low (pH 4.5-6) 1.92 0.24 -76.29 3 6 2 61 340.475 7 ↓

Parameters Provided:

ring.id = 7264
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 = 7264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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