UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893560
35893560

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Popular Name: (4aS,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qu (4aS,5R)-N-[2-(3,4-dimethoxyphen…

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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) 4.65 12.2 -16.84 1 6 0 54 489.591 7 ↓

Analogs

35893558
35893558

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Popular Name: (4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qu (4aS,5S)-N-[2-(3,4-dimethoxyphen…

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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) 4.65 11.91 -17 1 6 0 54 489.591 7 ↓

Analogs

35893568
35893568

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Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-phenethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-fluorophenyl)-N-ph…

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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) 5.00 13 -12.38 1 4 0 36 429.539 5 ↓

Analogs

35893566
35893566

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Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-phenethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-fluorophenyl)-N-ph…

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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) 5.00 12.72 -12.5 1 4 0 36 429.539 5 ↓

Analogs

35893654
35893654

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Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinol (4aS,5R)-3-(2-fluorophenyl)-N-[2…

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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) 5.06 12.3 -14.14 1 5 0 45 459.565 6 ↓

Analogs

35893652
35893652

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Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinol (4aS,5S)-3-(2-fluorophenyl)-N-[2…

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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) 5.06 12.02 -14.21 1 5 0 45 459.565 6 ↓

Analogs

35893828
35893828

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Popular Name: (4aS,5R)-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qu (4aS,5R)-3-(2-chlorophenyl)-N-[2…

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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) 5.17 12.88 -15.52 1 6 0 54 506.046 7 ↓

Analogs

35893825
35893825

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Popular Name: (4aS,5S)-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qu (4aS,5S)-3-(2-chlorophenyl)-N-[2…

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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) 5.17 12.59 -15.1 1 6 0 54 506.046 7 ↓

Analogs

35893993
35893993

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Popular Name: (4aS,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5R)-N-[2-(3,4-dimethoxyphen…

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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) 4.54 11.69 -16.91 1 6 0 54 471.601 7 ↓

Analogs

35893991
35893991

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Popular Name: (4aS,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aS,5S)-N-[2-(3,4-dimethoxyphen…

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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) 4.54 11.4 -15.11 1 6 0 54 471.601 7 ↓

Analogs

35894484
35894484

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Popular Name: (4aS,5R)-3-(2-fluorophenyl)-8-nitro-N-phenethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-3-(2-fluorophenyl)-8-ni…

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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) 4.94 13.7 -15.11 1 7 0 81 474.536 6 ↓

Analogs

35894482
35894482

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Popular Name: (4aS,5S)-3-(2-fluorophenyl)-8-nitro-N-phenethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-3-(2-fluorophenyl)-8-ni…

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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) 4.94 13.43 -15.1 1 7 0 81 474.536 6 ↓

Analogs

35894497
35894497

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Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2- (4aS,5R)-3-(2-fluorophenyl)-N-[2…

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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) 5.00 13 -17.02 1 8 0 91 504.562 7 ↓

Analogs

35894495
35894495

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Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2- (4aS,5S)-3-(2-fluorophenyl)-N-[2…

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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) 5.00 12.73 -16.91 1 8 0 91 504.562 7 ↓

Analogs

35555303
35555303
35555306
35555306

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Popular Name: (4aR,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-3-(p-tolyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]q (4aR,5S)-N-[2-(3,4-dimethoxyphen…

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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) 4.92 13.57 -19.87 1 9 0 100 530.625 8 ↓

Parameters Provided:

ring.id = 41444
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 = 41444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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