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Analogs

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Popular Name: N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)benzenesulfonamide N-(2-hydroxy-4-methyl-1,5,7,9-te…

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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) 0.88 5.05 -45.28 1 8 -1 112 304.311 3 ↓
Hi High (pH 8-9.5) 0.88 -4.58 -40.23 1 8 -1 111 304.311 3 ↓
Mid Mid (pH 6-8) 0.88 5.73 -131.42 0 8 -2 114 303.303 3 ↓

Analogs

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Popular Name: N-(5-hydroxy-3-methyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-3,4-dimethyl-benzenesu N-(5-hydroxy-3-methyl-2,6,7,9-te…

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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) 1.71 6.93 -47.61 1 8 -1 112 332.365 3 ↓
Hi High (pH 8-9.5) 1.71 -4.03 -41.16 1 8 -1 111 332.365 3 ↓
Mid Mid (pH 6-8) 1.71 6.97 -110.75 0 8 -2 114 331.357 3 ↓

Analogs

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Popular Name: N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)-3,4-dimethoxy-benzenes N-(2-hydroxy-4-methyl-1,5,7,9-te…

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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) 0.53 -4.78 -19.24 2 10 0 127 365.371 5 ↓
Hi High (pH 8-9.5) 0.53 -4.24 -39.55 1 10 -1 130 364.363 5 ↓

Analogs

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Popular Name: N-(2-hydroxy-4-methyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraen-3-yl)-4-isobutyl-benzenesulf N-(2-hydroxy-4-methyl-1,5,7,9-te…

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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) 2.18 8.27 -46.12 1 8 -1 112 360.419 5 ↓
Hi High (pH 8-9.5) 2.18 -3.7 -40.01 1 8 -1 111 360.419 5 ↓
Mid Mid (pH 6-8) 2.18 8.36 -108.64 0 8 -2 114 359.411 5 ↓

Analogs

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Popular Name: 4-bromo-N-(5-hydroxy-3-methyl-8-propyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-benze 4-bromo-N-(5-hydroxy-3-methyl-8-…

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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) 2.85 -5.86 -14.65 2 8 0 109 426.296 5 ↓
Hi High (pH 8-9.5) 2.85 -5.31 -35.29 1 8 -1 111 425.288 5 ↓

Analogs

9560727
9560727

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Popular Name: 3-cyano-N-(5-hydroxy-3-methyl-8-propyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-benze 3-cyano-N-(5-hydroxy-3-methyl-8-…

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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) 1.77 -3.86 -23.68 2 9 0 133 372.41 5 ↓
Hi High (pH 8-9.5) 1.77 -3.32 -41.62 1 9 -1 135 371.402 5 ↓

Analogs

9560727
9560727

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Popular Name: 4-fluoro-N-(5-hydroxy-3,8-dimethyl-2,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-3-methyl- 4-fluoro-N-(5-hydroxy-3,8-dimeth…

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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) 1.51 -4.34 -17.97 2 8 0 109 351.363 3 ↓
Hi High (pH 8-9.5) 1.51 -3.8 -37.31 1 8 -1 111 350.355 3 ↓

Analogs

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Popular Name: N-(5-methyl-7-oxo-2-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-4-nitro-benzenesulfonamide N-(5-methyl-7-oxo-2-propyl-1H-[1…

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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 7.7 -120.02 0 11 -2 160 390.381 6 ↓
Mid Mid (pH 6-8) 1.54 8.74 -52.7 1 11 -1 157 391.389 6 ↓
Lo Low (pH 4.5-6) 2.00 7.02 -43.24 1 11 -1 158 391.389 6 ↓

Parameters Provided:

ring.id = 7610
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 = 7610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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