UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893618
35893618
35893619
35893619
35893621
35893621

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Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (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) 4.90 11.84 -11.76 1 4 0 36 435.568 5 ↓

Analogs

35893619
35893619
35893621
35893621
35893616
35893616

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Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (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) 4.90 12.15 -15.36 1 4 0 36 435.568 5 ↓

Analogs

35893621
35893621
35893616
35893616
35893618
35893618

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Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,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) 4.90 12.57 -10.42 1 4 0 36 435.568 5 ↓

Analogs

35893616
35893616
35893618
35893618
35893619
35893619

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Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5- (4aR,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) 4.90 11.84 -12.9 1 4 0 36 435.568 5 ↓

Analogs

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Popular Name: (4aR,5S)-3-phenyl-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aR,5S)-3-phenyl-N-[2-(2-thieny…

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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) 4.79 12.11 -12.22 1 4 0 36 417.578 5 ↓

Analogs

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Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]q (4aR,5S)-3-(5-chloro-2-methoxy-p…

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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 12.37 -11.87 1 5 0 45 482.049 6 ↓

Analogs

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Popular Name: (4aR,5S)-3-(p-tolyl)-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxa (4aR,5S)-3-(p-tolyl)-N-[2-(2-thi…

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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) 5.24 12.79 -12.22 1 4 0 36 431.605 5 ↓

Analogs

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

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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) 4.78 12.09 -17.63 1 8 0 91 492.601 7 ↓

Analogs

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Popular Name: (4aR,5S)-3-(2-chlorophenyl)-8-nitro-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quin (4aR,5S)-3-(2-chlorophenyl)-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) 5.35 13.48 -14.78 1 7 0 81 497.02 6 ↓

Analogs

35894672
35894672

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Popular Name: (4aS,5R)-3-(4-fluorophenyl)-8-nitro-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quin (4aS,5R)-3-(4-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) 4.89 12.38 -18.2 1 7 0 81 480.565 6 ↓

Analogs

35894670
35894670

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Popular Name: (4aS,5S)-3-(4-fluorophenyl)-8-nitro-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quin (4aS,5S)-3-(4-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) 4.89 12.1 -15.5 1 7 0 81 480.565 6 ↓

Analogs

35894863
35894863
35894865
35894865
35894893
35894893

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Popular Name: (4aR,5S)-8-nitro-3-phenyl-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aR,5S)-8-nitro-3-phenyl-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) 4.72 12.81 -15.87 1 7 0 81 462.575 6 ↓

Analogs

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Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-8-nitro-N-[2-(2-thienyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino (4aR,5S)-3-(5-chloro-2-methoxy-p…

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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) 5.39 13.06 -15.23 1 8 0 91 527.046 7 ↓

Analogs

35894687
35894687

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

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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 13.48 -15.88 1 7 0 81 476.602 6 ↓

Parameters Provided:

ring.id = 41527
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 = 41527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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