UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893602
35893602
35893604
35893604
35893606
35893606

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Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aS,5S)-3-(2-fluorophenyl)-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) 3.58 9.24 -10.28 1 5 0 45 409.505 4 ↓

Analogs

35893604
35893604
35893606
35893606
35893600
35893600

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Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aS,5R)-3-(2-fluorophenyl)-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) 3.58 9.54 -12.97 1 5 0 45 409.505 4 ↓

Analogs

35893606
35893606
35893600
35893600
35893602
35893602

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Popular Name: (4aR,5S)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5S)-3-(2-fluorophenyl)-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) 3.58 9.96 -8.48 1 5 0 45 409.505 4 ↓

Analogs

35893600
35893600
35893602
35893602
35893604
35893604

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Popular Name: (4aR,5R)-3-(2-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5R)-3-(2-fluorophenyl)-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) 3.58 9.24 -11.06 1 5 0 45 409.505 4 ↓

Analogs

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Popular Name: (4aR,5S)-3-(2-methoxyphenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1, (4aR,5S)-3-(2-methoxyphenyl)-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) 3.47 9.24 -10.08 1 6 0 54 421.541 5 ↓

Analogs

35893962
35893962
35893964
35893964
35893966
35893966

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Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aS,5S)-3-(4-fluorophenyl)-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) 3.62 8.79 -9.19 1 5 0 45 409.505 4 ↓

Analogs

35893964
35893964
35893966
35893966
35893960
35893960

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Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aS,5R)-3-(4-fluorophenyl)-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) 3.62 9.09 -11.01 1 5 0 45 409.505 4 ↓

Analogs

35893966
35893966
35893960
35893960
35893962
35893962

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Popular Name: (4aR,5S)-3-(4-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5S)-3-(4-fluorophenyl)-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) 3.62 9.55 -10.28 1 5 0 45 409.505 4 ↓

Analogs

35893960
35893960
35893962
35893962
35893964
35893964

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5R)-3-(4-fluorophenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2 (4aR,5R)-3-(4-fluorophenyl)-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) 3.62 8.78 -9.07 1 5 0 45 409.505 4 ↓

Analogs

35894202
35894202
35894204
35894204
35894205
35894205
35894207
35894207

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Popular Name: (4aR,5S)-3-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoli (4aR,5S)-3-phenyl-N-[[(2S)-tetra…

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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) 3.46 9.51 -9.9 1 5 0 45 391.515 4 ↓

Analogs

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Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydrop (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) 4.12 9.77 -10.02 1 6 0 54 455.986 5 ↓

Analogs

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Popular Name: (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyra (4aR,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) 3.56 10.27 -14.41 1 8 0 91 454.502 5 ↓

Analogs

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Popular Name: (4aR,5S)-3-(2-cyanophenyl)-8-nitro-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-hexahydropyraz (4aR,5S)-3-(2-cyanophenyl)-8-nit…

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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) 3.10 11.21 -14.15 1 9 0 114 461.522 5 ↓

Analogs

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Popular Name: (4aR,5S)-3-(5-chloro-2-methoxy-phenyl)-8-nitro-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1,2,4,4a,5,6-he (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) 4.06 10.46 -12.86 1 9 0 100 500.983 6 ↓

Parameters Provided:

ring.id = 41502
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 = 41502 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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