UCSF
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Analogs

9134898
9134898

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Popular Name: 8-benzylsulfanyl-N-(2,5-dimethoxyphenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxa 8-benzylsulfanyl-N-(2,5-dimethox…

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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) 2.44 8.36 -15.84 2 9 0 107 439.497 7 ↓
Mid Mid (pH 6-8) 2.62 6.38 -56.94 1 9 -1 114 438.489 7 ↓

Analogs

9134897
9134897

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Popular Name: 8-benzylsulfanyl-N-(2,5-dimethoxyphenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxa 8-benzylsulfanyl-N-(2,5-dimethox…

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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) 2.44 8.66 -13.45 2 9 0 107 439.497 7 ↓
Mid Mid (pH 6-8) 2.62 6.61 -49.49 1 9 -1 114 438.489 7 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(3-chlorophenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxamide 8-benzylsulfanyl-N-(3-chlorophen…

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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) 3.05 10.18 -13.98 2 7 0 89 413.89 5 ↓
Mid Mid (pH 6-8) 3.23 8.2 -52.1 1 7 -1 95 412.882 5 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(3-chlorophenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxamide 8-benzylsulfanyl-N-(3-chlorophen…

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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) 3.05 10.49 -12.06 2 7 0 89 413.89 5 ↓
Mid Mid (pH 6-8) 3.23 8.45 -45.63 1 7 -1 95 412.882 5 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(3-methoxyphenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxamide 8-benzylsulfanyl-N-(3-methoxyphe…

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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) 2.43 8.95 -13.4 2 8 0 98 409.471 6 ↓
Mid Mid (pH 6-8) 2.61 6.97 -50.91 1 8 -1 104 408.463 6 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(3-methoxyphenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxamide 8-benzylsulfanyl-N-(3-methoxyphe…

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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) 2.43 9.27 -11.14 2 8 0 98 409.471 6 ↓
Mid Mid (pH 6-8) 2.61 7.23 -44.84 1 8 -1 104 408.463 6 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(o-tolyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxamide 8-benzylsulfanyl-N-(o-tolyl)-3-o…

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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) 2.80 10.54 -12.4 2 7 0 89 393.472 5 ↓
Mid Mid (pH 6-8) 2.98 8.57 -50.04 1 7 -1 95 392.464 5 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(o-tolyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxamide 8-benzylsulfanyl-N-(o-tolyl)-3-o…

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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) 2.80 10.87 -10.74 2 7 0 89 393.472 5 ↓
Mid Mid (pH 6-8) 2.98 8.82 -44.86 1 7 -1 95 392.464 5 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(3,5-dimethylphenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxam 8-benzylsulfanyl-N-(3,5-dimethyl…

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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) 3.22 10.99 -13.18 2 7 0 89 407.499 5 ↓
Mid Mid (pH 6-8) 3.40 9.01 -52.47 1 7 -1 95 406.491 5 ↓

Analogs

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Popular Name: 8-benzylsulfanyl-N-(3,5-dimethylphenyl)-3-oxo-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene-5-carboxam 8-benzylsulfanyl-N-(3,5-dimethyl…

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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) 3.22 11.32 -10.34 2 7 0 89 407.499 5 ↓
Mid Mid (pH 6-8) 3.40 9.27 -44.37 1 7 -1 95 406.491 5 ↓

Parameters Provided:

ring.id = 6720
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 = 6720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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