Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_cb26amaeil8g88sika5m54o3j5, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26144702
26144702

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c]quinoxalin-5-one (4aS)-9-chloro-8-(trifluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 516 0.44 Binding ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 136 0.48 Functional ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 2600 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 84 0.50 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 84 0.50 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 136 0.48 Functional ≤ 10μM

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) 1.79 2.55 -53.32 3 4 1 49 306.695 1 ↓
Hi High (pH 8-9.5) 1.79 1.13 -7.42 2 4 0 44 305.687 1 ↓

Analogs

26144695
26144695

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-9-chloro-8-(trifluoromethyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c]quinoxalin-5-one (4aR)-9-chloro-8-(trifluoromethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 25 0.53 Binding ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.54 Functional ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 136 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 84 0.50 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 84 0.50 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 136 0.48 Functional ≤ 10μM

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) 1.79 2.56 -53.33 3 4 1 49 306.695 1 ↓
Hi High (pH 8-9.5) 1.79 1.16 -6.93 2 4 0 44 305.687 1 ↓

Analogs

26150750
26150750
26150757
26150757
29571960
29571960
3966376
3966376

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-9-chloro-1,2,3,4,4a,6-hexahydropyrazino[2,1-c]quinoxalin-5-one (4aR)-9-chloro-1,2,3,4,4a,6-hexa…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 34 0.65 Binding ≤ 10μM
5HT2C-2-E 5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic Eukaryotes 86 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 238 0.58 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 238 0.58 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 86 0.62 Functional ≤ 10μM

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) 0.97 1.67 -48.23 3 4 1 49 238.698 0 ↓
Hi High (pH 8-9.5) 0.97 0.28 -6.83 2 4 0 44 237.69 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-8-fluoro-3-(4-pyridylmethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-(4-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.16 3.81 -8.01 1 5 0 48 312.348 2 ↓
Lo Low (pH 4.5-6) 1.16 6.09 -49.73 2 5 1 50 313.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-8-fluoro-3-(4-pyridylmethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8-fluoro-3-(4-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.16 3.8 -8.02 1 5 0 48 312.348 2 ↓
Lo Low (pH 4.5-6) 1.16 6.09 -49.69 2 5 1 50 313.356 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[4-(4-pyridyl)butyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[4-(4-pyridyl)butyl]-2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.21 8.42 -48.03 2 5 1 50 337.447 5 ↓
Mid Mid (pH 6-8) 2.21 6.16 -9.75 1 5 0 48 336.439 5 ↓
Lo Low (pH 4.5-6) 2.21 8.88 -90.7 3 5 2 51 338.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[4-(4-pyridyl)butyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[4-(4-pyridyl)butyl]-2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.21 8.43 -48.06 2 5 1 50 337.447 5 ↓
Mid Mid (pH 6-8) 2.21 6.16 -9.76 1 5 0 48 336.439 5 ↓
Lo Low (pH 4.5-6) 2.21 8.89 -90.67 3 5 2 51 338.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[5-(4-pyridyl)pentyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[5-(4-pyridyl)pentyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.72 9.2 -46.02 2 5 1 50 351.474 6 ↓
Mid Mid (pH 6-8) 2.72 6.94 -9.33 1 5 0 48 350.466 6 ↓
Lo Low (pH 4.5-6) 2.72 9.66 -87.57 3 5 2 51 352.482 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[5-(4-pyridyl)pentyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[5-(4-pyridyl)pentyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.72 9.21 -46.04 2 5 1 50 351.474 6 ↓
Mid Mid (pH 6-8) 2.72 6.94 -9.34 1 5 0 48 350.466 6 ↓
Lo Low (pH 4.5-6) 2.72 9.67 -87.58 3 5 2 51 352.482 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-6-methyl-3-(4-pyridylmethyl)-1,2,4,4a-tetrahydropyrazino[1,2-a]quinoxalin-5-one (4aR)-6-methyl-3-(4-pyridylmethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.26 5.5 -8.48 0 5 0 40 308.385 2 ↓
Lo Low (pH 4.5-6) 1.26 7.78 -45.76 1 5 1 41 309.393 2 ↓
Lo Low (pH 4.5-6) 1.26 5.96 -39.96 1 5 1 41 309.393 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-[(2S)-2-piperidyl]ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinox (4aR)-3-[2-[(2S)-2-piperidyl]eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 5.39 -44.09 3 5 1 52 383.438 4 ↓
Mid Mid (pH 6-8) 2.73 7.66 -124.72 4 5 2 53 384.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-[(2S)-2-piperidyl]ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinox (4aS)-3-[2-[(2S)-2-piperidyl]eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.73 5.4 -43.12 3 5 1 52 383.438 4 ↓
Mid Mid (pH 6-8) 2.73 7.65 -124.35 4 5 2 53 384.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-8-fluoro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-[2-(4-pyridyl)e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.56 4.67 -9.63 1 5 0 48 326.375 3 ↓
Mid Mid (pH 6-8) 1.56 5.13 -39.19 2 5 1 50 327.383 3 ↓
Mid Mid (pH 6-8) 1.56 6.95 -54.56 2 5 1 50 327.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-8-fluoro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8-fluoro-3-[2-(4-pyridyl)e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.56 4.66 -9.63 1 5 0 48 326.375 3 ↓
Mid Mid (pH 6-8) 1.56 5.12 -39.17 2 5 1 50 327.383 3 ↓
Mid Mid (pH 6-8) 1.56 6.95 -54.58 2 5 1 50 327.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[2-(4-pyridyl)ethyl]-2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.43 4.6 -9.48 1 5 0 48 308.385 3 ↓
Mid Mid (pH 6-8) 1.43 6.87 -50.44 2 5 1 50 309.393 3 ↓
Mid Mid (pH 6-8) 1.43 5.06 -38.17 2 5 1 50 309.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[2-(4-pyridyl)ethyl]-2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.43 4.6 -9.47 1 5 0 48 308.385 3 ↓
Mid Mid (pH 6-8) 1.43 6.88 -50.45 2 5 1 50 309.393 3 ↓
Mid Mid (pH 6-8) 1.43 5.06 -38.18 2 5 1 50 309.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(2-pyridyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5- (4aS)-3-[2-(2-pyridyl)ethyl]-8-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.42 5.59 -9.54 1 5 0 48 376.382 4 ↓
Mid Mid (pH 6-8) 2.42 7.87 -48.44 2 5 1 50 377.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-(4-piperidyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin- (4aR)-3-[2-(4-piperidyl)ethyl]-8…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.44 7.43 -105.07 4 5 2 53 384.446 4 ↓
Mid Mid (pH 6-8) 2.44 5.15 -43.72 3 5 1 52 383.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-piperidyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin- (4aS)-3-[2-(4-piperidyl)ethyl]-8…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.44 7.42 -105.33 4 5 2 53 384.446 4 ↓
Mid Mid (pH 6-8) 2.44 5.16 -44.27 3 5 1 52 383.438 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[5-(2-pyridyl)pentyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[5-(2-pyridyl)pentyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.59 9.2 -43.04 2 5 1 50 351.474 6 ↓
Mid Mid (pH 6-8) 2.59 6.94 -9.17 1 5 0 48 350.466 6 ↓
Lo Low (pH 4.5-6) 2.59 9.54 -88.65 3 5 2 51 352.482 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[5-(2-pyridyl)pentyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[5-(2-pyridyl)pentyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.59 9.21 -43.22 2 5 1 50 351.474 6 ↓
Mid Mid (pH 6-8) 2.59 6.94 -9.33 1 5 0 48 350.466 6 ↓
Lo Low (pH 4.5-6) 2.59 9.55 -88.7 3 5 2 51 352.482 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-8-fluoro-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-[2-(4-piperidyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.71 4.21 -43.27 3 5 1 52 333.431 3 ↓
Mid Mid (pH 6-8) 1.71 6.49 -103.33 4 5 2 53 334.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-8-fluoro-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8-fluoro-3-[2-(4-piperidyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.71 4.2 -43.89 3 5 1 52 333.431 3 ↓
Mid Mid (pH 6-8) 1.71 6.49 -103.65 4 5 2 53 334.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[2-(4-piperidyl)ethyl]-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 4.14 -42.64 3 5 1 52 315.441 3 ↓
Mid Mid (pH 6-8) 1.57 6.41 -98.91 4 5 2 53 316.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-piperidyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[2-(4-piperidyl)ethyl]-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.57 4.14 -43.19 3 5 1 52 315.441 3 ↓
Mid Mid (pH 6-8) 1.57 6.42 -99.25 4 5 2 53 316.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-[(2S)-2-piperidyl]ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[2-[(2S)-2-piperidyl]eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.86 4.38 -42.12 3 5 1 52 315.441 3 ↓
Mid Mid (pH 6-8) 1.86 6.64 -117.76 4 5 2 53 316.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-[(2S)-2-piperidyl]ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[2-[(2S)-2-piperidyl]eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.86 4.38 -41.24 3 5 1 52 315.441 3 ↓
Mid Mid (pH 6-8) 1.86 6.65 -117.44 4 5 2 53 316.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-8,9-dichloro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8,9-dichloro-3-[2-(4-pyrid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.68 5.58 -8.62 1 5 0 48 377.275 3 ↓
Mid Mid (pH 6-8) 2.68 7.85 -54.77 2 5 1 50 378.283 3 ↓
Mid Mid (pH 6-8) 2.68 6.04 -38.28 2 5 1 50 378.283 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-8-fluoro-3-[4-(4-pyridyl)butyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-8-fluoro-3-[4-(4-pyridyl)b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.35 8.5 -51.89 2 5 1 50 355.437 5 ↓
Mid Mid (pH 6-8) 2.35 6.23 -9.84 1 5 0 48 354.429 5 ↓
Lo Low (pH 4.5-6) 2.35 8.96 -94.99 3 5 2 51 356.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-8-fluoro-3-[4-(4-pyridyl)butyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8-fluoro-3-[4-(4-pyridyl)b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.35 8.5 -51.89 2 5 1 50 355.437 5 ↓
Mid Mid (pH 6-8) 2.35 6.22 -9.86 1 5 0 48 354.429 5 ↓
Lo Low (pH 4.5-6) 2.35 8.96 -95.01 3 5 2 51 356.445 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-(2-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[2-(2-pyridyl)ethyl]-2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.54 4.59 -10.01 1 5 0 48 308.385 3 ↓
Mid Mid (pH 6-8) 1.54 6.85 -43.39 2 5 1 50 309.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(2-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[2-(2-pyridyl)ethyl]-2,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.54 4.58 -9.37 1 5 0 48 308.385 3 ↓
Mid Mid (pH 6-8) 1.54 6.86 -43.17 2 5 1 50 309.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[3-(4-pyridyl)propyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-[3-(4-pyridyl)propyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.94 5.38 -9.2 1 5 0 48 322.412 4 ↓
Mid Mid (pH 6-8) 1.94 7.64 -48.07 2 5 1 50 323.42 4 ↓
Lo Low (pH 4.5-6) 1.94 8.1 -96.53 3 5 2 51 324.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[3-(4-pyridyl)propyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-[3-(4-pyridyl)propyl]-2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.94 5.38 -9.2 1 5 0 48 322.412 4 ↓
Mid Mid (pH 6-8) 1.94 7.65 -48.14 2 5 1 50 323.42 4 ↓
Lo Low (pH 4.5-6) 1.94 8.11 -96.6 3 5 2 51 324.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-(4-pyridylmethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aR)-3-(4-pyridylmethyl)-2,4,4a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.02 3.74 -8.05 1 5 0 48 294.358 2 ↓
Lo Low (pH 4.5-6) 1.02 6.02 -45.81 2 5 1 50 295.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-(4-pyridylmethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-3-(4-pyridylmethyl)-2,4,4a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.02 3.73 -8.01 1 5 0 48 294.358 2 ↓
Lo Low (pH 4.5-6) 1.02 6.02 -45.83 2 5 1 50 295.366 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR)-3-[2-(4-pyridyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5- (4aR)-3-[2-(4-pyridyl)ethyl]-8-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.30 5.61 -9.94 1 5 0 48 376.382 4 ↓
Mid Mid (pH 6-8) 2.30 7.89 -56.1 2 5 1 50 377.39 4 ↓
Mid Mid (pH 6-8) 2.30 6.07 -39.6 2 5 1 50 377.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS)-3-[2-(4-pyridyl)ethyl]-8-(trifluoromethyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5- (4aS)-3-[2-(4-pyridyl)ethyl]-8-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.30 5.61 -9.97 1 5 0 48 376.382 4 ↓
Mid Mid (pH 6-8) 2.30 6.07 -39.58 2 5 1 50 377.39 4 ↓
Mid Mid (pH 6-8) 2.30 7.88 -56.1 2 5 1 50 377.39 4 ↓

Parameters Provided:

ring.id = 24722
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 = 24722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24722&filter.purchasability=annotated

Embed Link to Results