UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893868
35893868
35893869
35893869
35893871
35893871

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Popular Name: (4aS,5S)-3-(4-chlorophenyl)-N-cyclohexyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5S)-3-(4-chlorophenyl)-N-cy…

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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 11.65 -8.13 1 4 0 36 423.988 3 ↓

Analogs

35893869
35893869
35893871
35893871
35893866
35893866

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Popular Name: (4aS,5R)-3-(4-chlorophenyl)-N-cyclohexyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5R)-3-(4-chlorophenyl)-N-cy…

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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 11.95 -10.13 1 4 0 36 423.988 3 ↓

Analogs

35893871
35893871
35893866
35893866
35893868
35893868

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Popular Name: (4aR,5S)-3-(4-chlorophenyl)-N-cyclohexyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aR,5S)-3-(4-chlorophenyl)-N-cy…

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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 12.4 -9.5 1 4 0 36 423.988 3 ↓

Analogs

35893866
35893866
35893868
35893868
35893869
35893869

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(4-chlorophenyl)-N-cyclohexyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aR,5R)-3-(4-chlorophenyl)-N-cy…

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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 11.64 -8.23 1 4 0 36 423.988 3 ↓

Analogs

35893934
35893934
35893936
35893936
35893938
35893938

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Popular Name: (4aS,5S)-N-cyclohexyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5S)-N-cyclohexyl-3-(4-fluor…

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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) 5.15 11.2 -8.75 1 4 0 36 407.533 3 ↓

Analogs

35893936
35893936
35893938
35893938
35893932
35893932

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Popular Name: (4aS,5R)-N-cyclohexyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5R)-N-cyclohexyl-3-(4-fluor…

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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) 5.15 11.5 -10.8 1 4 0 36 407.533 3 ↓

Analogs

35893938
35893938
35893932
35893932
35893934
35893934

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Popular Name: (4aR,5S)-N-cyclohexyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aR,5S)-N-cyclohexyl-3-(4-fluor…

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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) 5.15 11.95 -10.34 1 4 0 36 407.533 3 ↓

Analogs

35893932
35893932
35893934
35893934
35893936
35893936

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Popular Name: (4aR,5R)-N-cyclohexyl-3-(4-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aR,5R)-N-cyclohexyl-3-(4-fluor…

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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) 5.15 11.19 -8.83 1 4 0 36 407.533 3 ↓

Analogs

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Popular Name: (4aR,5S)-N-cyclohexyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aR,5S)-N-cyclohexyl-3-phenyl-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) 4.99 11.9 -9.9 1 4 0 36 389.543 3 ↓

Analogs

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Popular Name: (4aR,5S)-N-cyclohexyl-3-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxami (4aR,5S)-N-cyclohexyl-3-(3-metho…

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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) 5.02 11.2 -11.06 1 5 0 45 419.569 4 ↓

Analogs

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Popular Name: (4aR,5S)-3-(3-chlorophenyl)-N-cyclohexyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aR,5S)-3-(3-chlorophenyl)-N-cy…

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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 13.11 -14.05 1 7 0 81 468.985 4 ↓

Analogs

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Popular Name: (4aR,5S)-3-(2-cyanophenyl)-N-cyclohexyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aR,5S)-3-(2-cyanophenyl)-N-cyc…

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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) 4.63 13.58 -13.15 1 8 0 105 459.55 4 ↓

Parameters Provided:

ring.id = 41726
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 = 41726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41726&filter.purchasability=annotated

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