UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-4-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]- (4S)-4-[[4-[[(6S)-2-amino-5-form…

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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) -1.00 3.99 -61.33 6 13 -1 202 456.439 9 ↓

Analogs

5728425
5728425
5728452
5728452

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Popular Name: 2-methyl-N-[6-methyl-4-oxo-5-(3-pyridinylcarbonyl)-3,4,5,6,7,8-hexahydro-2-pteridinyl]propanamide 2-methyl-N-[6-methyl-4-oxo-5-(3-…

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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) 0.72 6.77 -23.95 3 9 0 120 356.386 3 ↓
Mid Mid (pH 6-8) 1.18 5.24 -74.7 2 9 -1 123 355.378 3 ↓

Analogs

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Popular Name: 6-fluoro-1-methyl-1,2,3,4-tetrahydroquinoxaline 6-fluoro-1-methyl-1,2,3,4-tetrah…

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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) 1.85 3.66 -4.78 1 2 0 15 166.199 0 ↓
Mid Mid (pH 6-8) 1.85 4.27 -36.23 2 2 1 16 167.207 0 ↓

Analogs

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Popular Name: 7-fluoro-1-methyl-1,2,3,4-tetrahydroquinoxaline 7-fluoro-1-methyl-1,2,3,4-tetrah…

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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) 1.85 3.67 -4.92 1 2 0 15 166.199 0 ↓
Mid Mid (pH 6-8) 1.85 4.27 -34.4 2 2 1 16 167.207 0 ↓

Analogs

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Popular Name: 2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline 2-(propan-2-yl)-1,2,3,4-tetrahyd…

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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) 3.24 4.1 -3.41 2 2 0 24 176.263 1 ↓
Mid Mid (pH 6-8) 3.24 4.21 -30.91 3 2 1 29 177.271 1 ↓
Mid Mid (pH 6-8) 3.24 4.37 -35.02 3 2 1 29 177.271 1 ↓

Analogs

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Popular Name: 2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline 2-(propan-2-yl)-1,2,3,4-tetrahyd…

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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) 3.24 4.22 -3.37 2 2 0 24 176.263 1 ↓
Mid Mid (pH 6-8) 3.24 4.56 -35.48 3 2 1 29 177.271 1 ↓
Mid Mid (pH 6-8) 3.24 4.33 -31.05 3 2 1 29 177.271 1 ↓

Analogs

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Popular Name: tert-butyl 3-isopropyl-3,4-dihydroquinoxaline-1(2H)-carboxylate tert-butyl 3-isopropyl-3,4-dihyd…

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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) 4.52 7.74 -7.31 1 4 0 42 276.38 3 ↓

Analogs

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Popular Name: tert-butyl 3-isopropyl-3,4-dihydroquinoxaline-1(2H)-carboxylate tert-butyl 3-isopropyl-3,4-dihyd…

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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) 4.52 7.92 -7.37 1 4 0 42 276.38 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.23 6.02 -9.33 1 6 0 62 303.362 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 2.23 6.04 -9.36 1 6 0 62 303.362 4 ↓

Analogs

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Popular Name: (3aS)-N-(3-methoxypropyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c]quinoxaline-5-carboxamide (3aS)-N-(3-methoxypropyl)-2,3,3a…

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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) 2.25 4.82 -11.64 1 5 0 45 289.379 4 ↓

Analogs

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Popular Name: (3aR)-N-(3-methoxypropyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c]quinoxaline-5-carboxamide (3aR)-N-(3-methoxypropyl)-2,3,3a…

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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) 2.25 4.84 -11.64 1 5 0 45 289.379 4 ↓

Analogs

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Popular Name: (E)-3-(1-benzyltriazol-4-yl)-1-(1-methyl-2,3-dihydropyrazino[3,2-b]quinoxalin-4-yl)prop-2-en-1-one (E)-3-(1-benzyltriazol-4-yl)-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) 3.29 9.86 -22.29 0 8 0 80 411.469 4 ↓

Analogs

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Popular Name: 4-(4-chloro-3-methyl-phenoxy)-1-(4-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-1-yl)butan-1-one 4-(4-chloro-3-methyl-phenoxy)-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) 3.98 10.85 -11.22 0 6 0 59 410.905 5 ↓

Analogs

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Popular Name: N-methyl-N-[2-(1-methyl-2,3-dihydropyrazino[3,2-b]quinoxalin-4-yl)-2-oxo-ethyl]-3,4-dihydro-2H-1,5-b N-methyl-N-[2-(1-methyl-2,3-dihy…

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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) 2.09 7.03 -15.66 0 10 0 105 483.55 4 ↓

Analogs

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Popular Name: Pyrido[3,2-e]pyrrolo[1,2-a]pyrazine, 5,6,6a,7,8,9-hexahydro- (9CI) Pyrido[3,2-e]pyrrolo[1,2-a]pyraz…

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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) 1.20 3.29 -25.64 2 3 1 29 176.243 0 ↓

Analogs

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Popular Name: Pyrido[3,2-e]pyrrolo[1,2-a]pyrazine, 5,6,6a,7,8,9-hexahydro- (9CI) Pyrido[3,2-e]pyrrolo[1,2-a]pyraz…

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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) 1.20 3.45 -25.4 2 3 1 29 176.243 0 ↓

Analogs

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Popular Name: 4-[3-(1-methyl2,3-dihydropyrazino[3,2-b]quinoxaline-4-carbonyl)phenyl]sulfonylpiperazin-2-one 4-[3-(1-methyl2,3-dihydropyrazin…

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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) 1.84 3.95 -26.86 1 10 0 116 466.523 3 ↓

Analogs

26146808
26146808
32220080
32220080
34453031
34453031

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Popular Name: 1H-Pyrazino[1,2-a]quinoxaline, 2,3,4,4a,5,6-hexahydro- (9CI) 1H-Pyrazino[1,2-a]quinoxaline, 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) 0.99 2.7 -45.18 3 3 1 32 190.27 0 ↓
Hi High (pH 8-9.5) 0.99 1.33 -4.27 2 3 0 27 189.262 0 ↓
Mid Mid (pH 6-8) 0.99 3.48 -112.42 4 3 2 33 191.278 0 ↓

Analogs

32220080
32220080
34453031
34453031
26146800
26146800

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Popular Name: 1H-Pyrazino[1,2-a]quinoxaline, 2,3,4,4a,5,6-hexahydro- (9CI) 1H-Pyrazino[1,2-a]quinoxaline, 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) 0.99 2.7 -45.2 3 3 1 32 190.27 0 ↓
Hi High (pH 8-9.5) 0.99 1.36 -4.97 2 3 0 27 189.262 0 ↓
Mid Mid (pH 6-8) 0.99 3.48 -112.46 4 3 2 33 191.278 0 ↓

Analogs

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Popular Name: [(E)-[(4bR,10aS)-4b,5,10,10a-tetrahydroindeno[1,2-b]quinoxalin-11-ylidene]amino]thiourea [(E)-[(4bR,10aS)-4b,5,10,10a-tet…

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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) 3.00 4.83 -10.48 5 5 0 74 309.398 2 ↓

Analogs

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Popular Name: [(E)-[(4bS,10aS)-4b,5,10,10a-tetrahydroindeno[1,2-b]quinoxalin-11-ylidene]amino]thiourea [(E)-[(4bS,10aS)-4b,5,10,10a-tet…

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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) 3.00 5.26 -11.26 5 5 0 74 309.398 2 ↓

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-2-ol (2S)-1,1,1-trifluoro-3-(4-methyl…

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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) 2.24 4.13 -6.01 1 3 0 27 260.259 3 ↓
Mid Mid (pH 6-8) 2.24 4.66 -36.4 2 3 1 28 261.267 3 ↓

Analogs

40949598
40949598
40949600
40949600
40949602
40949602

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Popular Name: aminomethyl-hydroxy-methoxy-BLAHdione aminomethyl-hydroxy-methoxy-BLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.33 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.26 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 200 0.26 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 200 0.26 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 2.8 0.33 Binding ≤ 1μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 2.8 0.33 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.26 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.26 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 200 0.26 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 200 0.26 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) 1.67 3.34 -64.75 5 9 1 126 483.504 2 ↓
Hi High (pH 8-9.5) 1.67 2.98 -11.24 4 9 0 125 482.496 2 ↓

Analogs

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Popular Name: 5-Methyltetrahydrofolic acid 5-Methyltetrahydrofolic acid

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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) -2.42 4.8 -137.63 6 13 -2 208 457.447 9 ↓
Mid Mid (pH 6-8) -2.42 4.84 -142.05 7 13 -1 210 458.455 9 ↓
Lo Low (pH 4.5-6) -2.42 2.92 -94.98 8 13 0 207 459.463 9 ↓

Analogs

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Popular Name: (2R)-2-ethyl-1,2,3,4-tetrahydroquinoxaline (2R)-2-ethyl-1,2,3,4-tetrahydroq…

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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) 3.00 3.57 -3.58 2 2 0 24 162.236 1 ↓
Mid Mid (pH 6-8) 3.00 3.85 -31.18 3 2 1 29 163.244 1 ↓
Mid Mid (pH 6-8) 3.00 3.9 -35.35 3 2 1 29 163.244 1 ↓

Analogs

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Popular Name: (2S)-2-ethyl-1,2,3,4-tetrahydroquinoxaline (2S)-2-ethyl-1,2,3,4-tetrahydroq…

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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) 3.00 3.57 -3.59 2 2 0 24 162.236 1 ↓
Mid Mid (pH 6-8) 3.00 3.9 -35.33 3 2 1 29 163.244 1 ↓
Mid Mid (pH 6-8) 3.00 3.85 -31.16 3 2 1 29 163.244 1 ↓

Analogs

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Popular Name: 2,2-dimethyl-1,2,3,4-tetrahydroquinoxaline 2,2-dimethyl-1,2,3,4-tetrahydroq…

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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) 2.28 3.3 -3.6 2 2 0 24 162.236 0 ↓
Mid Mid (pH 6-8) 2.28 3.71 -33.88 3 2 1 29 163.244 0 ↓
Mid Mid (pH 6-8) 2.28 3.52 -30.86 3 2 1 29 163.244 0 ↓

Analogs

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Popular Name: (2S)-2,6,7-trimethyl-1,2,3,4-tetrahydroquinoxaline (2S)-2,6,7-trimethyl-1,2,3,4-tet…

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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) 3.26 4.24 -31.87 3 2 1 29 177.271 0 ↓
Mid Mid (pH 6-8) 3.26 4.29 -34.84 3 2 1 29 177.271 0 ↓
Mid Mid (pH 6-8) 3.26 3.95 -4.05 2 2 0 24 176.263 0 ↓

Analogs

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Popular Name: Quinoxaline, 2-ethyl-1,2,3,4-tetrahydro-6,7-dimethyl- (9CI) Quinoxaline, 2-ethyl-1,2,3,4-tet…

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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) 3.80 5.04 -31.08 3 2 1 29 191.298 1 ↓
Mid Mid (pH 6-8) 3.80 5.08 -35.31 3 2 1 29 191.298 1 ↓
Mid Mid (pH 6-8) 3.80 4.77 -3.81 2 2 0 24 190.29 1 ↓

Analogs

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Popular Name: Quinoxaline, 2-ethyl-1,2,3,4-tetrahydro-6,7-dimethyl- (9CI) Quinoxaline, 2-ethyl-1,2,3,4-tet…

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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) 3.80 5.04 -31.09 3 2 1 29 191.298 1 ↓
Mid Mid (pH 6-8) 3.80 4.77 -3.81 2 2 0 24 190.29 1 ↓
Mid Mid (pH 6-8) 3.80 5.08 -35.32 3 2 1 29 191.298 1 ↓

Analogs

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Popular Name: (2S)-6,7-dichloro-2-methyl-1,2,3,4-tetrahydroquinoxaline (2S)-6,7-dichloro-2-methyl-1,2,3…

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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) 3.72 3.71 -4.31 2 2 0 24 217.099 0 ↓

Analogs

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Popular Name: (3R)-3,4-diethyl-2,3-dihydro-1H-quinoxaline (3R)-3,4-diethyl-2,3-dihydro-1H-…

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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) 2.95 5.6 -28.13 2 2 1 16 191.298 2 ↓
Hi High (pH 8-9.5) 2.95 5.93 -3.52 1 2 0 15 190.29 2 ↓

Analogs

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Popular Name: (3S)-3,4-diethyl-2,3-dihydro-1H-quinoxaline (3S)-3,4-diethyl-2,3-dihydro-1H-…

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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) 2.95 5.61 -28.11 2 2 1 16 191.298 2 ↓
Hi High (pH 8-9.5) 2.95 6.21 -3.5 1 2 0 15 190.29 2 ↓

Analogs

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Popular Name: (3R)-3-ethyl-6,7-difluoro-4-isobutyl-2,3-dihydro-1H-quinoxaline (3R)-3-ethyl-6,7-difluoro-4-isob…

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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) 3.93 7.61 -5.45 1 2 0 15 254.324 3 ↓
Mid Mid (pH 6-8) 3.93 6.54 -36 2 2 1 16 255.332 3 ↓

Analogs

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Popular Name: 4-(2-ethylbutyl)-3,3-dimethyl-1,2-dihydroquinoxaline 4-(2-ethylbutyl)-3,3-dimethyl-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) 4.65 7.98 -25.63 2 2 1 16 247.406 4 ↓
Hi High (pH 8-9.5) 4.65 7.88 -2.97 1 2 0 15 246.398 4 ↓

Analogs

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Popular Name: (3S)-4-(2-ethylbutyl)-3,6,7-trimethyl-2,3-dihydro-1H-quinoxaline (3S)-4-(2-ethylbutyl)-3,6,7-trim…

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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) 4.97 8.28 -28.62 2 2 1 16 261.433 4 ↓
Hi High (pH 8-9.5) 4.97 8.95 -3.25 1 2 0 15 260.425 4 ↓

Analogs

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Popular Name: (3S)-4-(cyclopropylmethyl)-3-ethyl-6,7-difluoro-2,3-dihydro-1H-quinoxaline (3S)-4-(cyclopropylmethyl)-3-eth…

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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) 3.68 7.89 -5.4 1 2 0 15 252.308 3 ↓
Mid Mid (pH 6-8) 3.68 7.26 -35.93 2 2 1 16 253.316 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-6,7-dimethyl-4-(m-tolylmethyl)-2,3-dihydro-1H-quinoxaline (3R)-3-ethyl-6,7-dimethyl-4-(m-t…

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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) 5.20 11.02 -4.68 1 2 0 15 294.442 3 ↓
Mid Mid (pH 6-8) 5.20 10.04 -30.78 2 2 1 16 295.45 3 ↓

Analogs

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Popular Name: (3R)-6,7-difluoro-3-methyl-4-(4-pyridylmethyl)-2,3-dihydro-1H-quinoxaline (3R)-6,7-difluoro-3-methyl-4-(4-…

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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) 2.38 6.66 -9.24 1 3 0 28 275.302 2 ↓
Lo Low (pH 4.5-6) 2.38 7.12 -39.78 2 3 1 29 276.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-6,7-dimethoxy-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-quinoxaline (3R)-3-ethyl-6,7-dimethoxy-4-(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) 3.12 5.77 -9.39 1 4 0 34 304.312 5 ↓
Lo Low (pH 4.5-6) 3.12 4.96 -39.35 2 4 1 35 305.32 5 ↓

Analogs

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Popular Name: (3S)-4-[(3,4-difluorophenyl)methyl]-3,6,7-trimethyl-2,3-dihydro-1H-quinoxaline (3S)-4-[(3,4-difluorophenyl)meth…

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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) 4.50 9.61 -8.4 1 2 0 15 302.368 2 ↓
Mid Mid (pH 6-8) 4.50 8.9 -40.99 2 2 1 16 303.376 2 ↓

Analogs

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Popular Name: 6,7-difluoro-3,3-dimethyl-4-(3-pyridylmethyl)-1,2-dihydroquinoxaline 6,7-difluoro-3,3-dimethyl-4-(3-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) 2.91 6.52 -7.8 1 3 0 28 289.329 2 ↓
Lo Low (pH 4.5-6) 2.91 6.99 -40.4 2 3 1 29 290.337 2 ↓
Lo Low (pH 4.5-6) 2.91 6.47 -37.55 2 3 1 29 290.337 2 ↓

Analogs

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Popular Name: 4-(3-methoxypropyl)-2,3-dihydro-1H-quinoxaline 4-(3-methoxypropyl)-2,3-dihydro-…

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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) 1.97 4.3 -5.62 1 3 0 24 206.289 4 ↓
Mid Mid (pH 6-8) 1.97 4.63 -31.69 2 3 1 26 207.297 4 ↓

Analogs

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Popular Name: [7-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl][3-(trifluoromethyl)phenyl]methanone [7-(trifluoromethyl)-2,3,3a,4-te…

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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) 5.12 3.05 -13.81 0 3 0 23 414.349 3 ↓

Analogs

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Popular Name: [7-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl][3-(trifluoromethyl)phenyl]methanone [7-(trifluoromethyl)-2,3,3a,4-te…

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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) 5.12 3.25 -13.44 0 3 0 23 414.349 3 ↓

Analogs

4050349
4050349

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Popular Name: 5-(methylsulfonyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(methylsulfonyl)-7-(trifluorom…

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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) 2.59 -2.45 -10.38 0 4 0 40 320.336 2 ↓

Analogs

4050352
4050352

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 4-{[7-(trifluoromethyl)-2,3,3a,4-tetrahydropyrrolo[1,2-a]quinoxalin-5(1H)-yl]sulfonyl}phenyl ether methyl 4-{[7-(trifluoromethyl)-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

Analogs

4050358
4050358

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methoxybenzyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(3-methoxybenzyl)-7-(trifluoro…

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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 -0.06 -5.1 0 3 0 15 362.395 4 ↓

Analogs

4050365
4050365

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Popular Name: 5-(benzylsulfonyl)-7-(trifluoromethyl)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline 5-(benzylsulfonyl)-7-(trifluorom…

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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) 4.19 -2.31 -11.39 0 4 0 40 396.434 4 ↓

Parameters Provided:

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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 = 15241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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