UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20903235
20903235
20903236
20903236

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Popular Name: (3S)-N-cycloheptyl-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(3-methoxyp…

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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) 5.45 11.53 -14.11 1 6 0 64 445.563 4 ↓

Analogs

35482105
35482105
35482106
35482106
20903235
20903235
20903236
20903236

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Popular Name: (3R)-N-cycloheptyl-2-(3-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(3-methoxyp…

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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) 5.45 11.34 -10.11 1 6 0 64 445.563 4 ↓

Analogs

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Popular Name: (3S)-N-cycloheptyl-2-(2,4-difluorophenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(2,4-difluo…

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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) 5.67 12.17 -8.14 1 5 0 54 451.517 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-(2,4-difluorophenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(2,4-difluo…

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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) 5.67 12.47 -13.49 1 5 0 54 451.517 3 ↓

Analogs

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Popular Name: (3S)-N-cycloheptyl-2-(2-fluorophenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(2-fluoroph…

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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) 5.53 12.26 -14.13 1 5 0 54 433.527 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-(2-fluorophenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(2-fluoroph…

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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) 5.53 12.41 -14.93 1 5 0 54 433.527 3 ↓

Analogs

35482079
35482079
35482080
35482080
35482107
35482107
35482108
35482108

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Popular Name: (3S)-N-cycloheptyl-2-(4-fluorophenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(4-fluoroph…

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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) 5.58 12.31 -12.15 1 5 0 54 433.527 3 ↓

Analogs

35482079
35482079
35482080
35482080
35482107
35482107
35482108
35482108

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Popular Name: (3R)-N-cycloheptyl-2-(4-fluorophenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(4-fluoroph…

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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) 5.58 12.09 -9.23 1 5 0 54 433.527 3 ↓

Analogs

35482083
35482083
35482084
35482084
35482109
35482109
35482110
35482110
20902791
20902791

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Popular Name: (3S)-N-cycloheptyl-2-(4-ethoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(4-ethoxyph…

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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) 5.85 12.48 -12.88 1 6 0 64 459.59 5 ↓

Analogs

35482063
35482063
35482064
35482064
35482083
35482083
35482084
35482084
35482109
35482109

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Popular Name: (3R)-N-cycloheptyl-2-(4-ethoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(4-ethoxyph…

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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) 5.85 12.25 -9.58 1 6 0 64 459.59 5 ↓

Analogs

35482075
35482075
35482076
35482076

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Popular Name: (3S)-N-cycloheptyl-2-(2-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3S)-N-cycloheptyl-2-(2-methoxyp…

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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) 5.42 11.76 -14.37 1 6 0 64 445.563 4 ↓

Analogs

35482075
35482075
35482076
35482076

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-cycloheptyl-2-(2-methoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[4,5-a]indole-3-carboxamide (3R)-N-cycloheptyl-2-(2-methoxyp…

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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) 5.42 11.99 -13.7 1 6 0 64 445.563 4 ↓

Parameters Provided:

ring.id = 83795
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 = 83795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=83795&filter.purchasability=annotated

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