UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(4-chlorophenyl)ethylaminoBLAHyl]-phenyl-methanone [2-(4-chlorophenyl)ethylaminoBLA…

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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) 5.26 0.72 -13.23 1 6 0 72 427.895 6 ↓

Analogs

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Popular Name: [(4-bromo-3-methyl-phenyl)aminoBLAHyl]-phenyl-methanone [(4-bromo-3-methyl-phenyl)aminoB…

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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) 6.10 1.5 -11.64 1 6 0 72 458.319 4 ↓

Analogs

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Popular Name: 4-[(benzoylBLAHyl)aminomethyl]benzoic 4-[(benzoylBLAHyl)aminomethyl]be…

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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) 4.09 12.65 -59.09 1 8 -1 112 422.424 6 ↓

Analogs

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Popular Name: [[4-(3-chlorophenyl)piperazin-1-yl]BLAHyl]-phenyl-methanone [[4-(3-chlorophenyl)piperazin-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) 5.27 -1.87 -13.16 0 7 0 66 468.948 4 ↓

Analogs

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Popular Name: [(3,5-dimethoxyphenyl)aminoBLAHyl]-phenyl-methanone [(3,5-dimethoxyphenyl)aminoBLAHy…

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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) 4.96 1.95 -14.12 1 8 0 90 425.448 6 ↓

Analogs

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Popular Name: [(4-bromophenyl)aminoBLAHyl]-phenyl-methanone [(4-bromophenyl)aminoBLAHyl]-phe…

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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) 5.72 13.85 -11.68 1 6 0 72 444.292 4 ↓

Analogs

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Popular Name: [(3,5-dichlorophenyl)aminoBLAHyl]-phenyl-methanone [(3,5-dichlorophenyl)aminoBLAHyl…

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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) 6.20 1.65 -10.64 1 6 0 72 434.286 4 ↓

Analogs

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Popular Name: [3-[4-(2-fluorophenyl)piperazin-1-yl]propylaminoBLAHyl]-phenyl-methanone [3-[4-(2-fluorophenyl)piperazin-…

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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 -0.74 -53.3 2 8 1 79 510.597 8 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(4-chlorophenyl)-4-(trifluorom…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 1200 0.35 ADME/T ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 2500 0.33 ADME/T ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4700 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80612 Z80612 2008 (Ovarian Carcinoma Cells) 2500 0.33 ADME/T ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 2300 0.33 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 1200 0.35 ADME/T ≤ 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) 5.30 9.83 -12.02 0 4 0 43 348.715 2 ↓

Analogs

4053032
4053032

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Popular Name: 1-(2,4-dichlorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(2,4-dichlorophenyl)-4-(triflu…

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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) 5.90 10.19 -12.34 0 4 0 43 383.16 2 ↓

Analogs

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Popular Name: 1-phenyl-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-phenyl-4-(trifluoromethyl)[1,2…

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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) 4.62 2.91 -13.9 0 4 0 43 314.27 2 ↓

Analogs

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Popular Name: 4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxalin-1-amine 4-(trifluoromethyl)[1,2,4]triazo…

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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) 2.31 6.65 -13.51 2 5 0 69 253.187 1 ↓

Analogs

4910044
4910044
4910414
4910414
4910425
4910425

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Popular Name: BRD-K21779611-001-01-8 BRD-K21779611-001-01-8

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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) 3.48 10.03 -11.14 1 5 0 55 261.288 2 ↓

Analogs

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Popular Name: 4-{[(4-chlorobenzyl)oxy]amino}[1,2,4]triazolo[4,3-a]quinoxaline 4-{[(4-chlorobenzyl)oxy]amino}[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) 3.58 1.06 -12.67 1 6 0 64 325.759 4 ↓

Analogs

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Popular Name: 4-(4-phenylpiperazino)[1,2,4]triazolo[4,3-a]quinoxaline 4-(4-phenylpiperazino)[1,2,4]tri…

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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) 3.18 11.96 -10.7 0 6 0 50 330.395 2 ↓

Analogs

4910575
4910575
4910679
4910679

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Popular Name: N-benzyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine N-benzyl[1,2,4]triazolo[4,3-a]qu…

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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) 2.75 9.8 -10.36 1 5 0 55 275.315 3 ↓

Analogs

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Popular Name: 4-chlorophenyl [1,2,4]triazolo[4,3-a]quinoxalin-4-yl sulfide 4-chlorophenyl [1,2,4]triazolo[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) 4.30 0.88 -11.6 0 4 0 43 312.785 2 ↓

Analogs

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Popular Name: 4-(4-chlorophenoxy)-1-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxaline 4-(4-chlorophenoxy)-1-(4-chlorop…

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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) 6.72 0.41 -11.03 0 5 0 52 407.26 3 ↓

Analogs

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Popular Name: 4-benzyl-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline 4-benzyl-1-phenyl-[1,2,4]triazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 82 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 82 0.38 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 82 0.38 Binding ≤ 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) 5.68 12.84 -12.12 0 4 0 43 336.398 3 ↓

Analogs

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Popular Name: phenyl([1,2,4]triazolo[4,3-a]quinoxalin-4-yl)methanone phenyl([1,2,4]triazolo[4,3-a]qui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 750 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 750 0.41 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 750 0.41 Binding ≤ 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) 3.06 10.1 -19.06 0 5 0 60 274.283 2 ↓

Analogs

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Popular Name: [1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(4-methoxyphenyl)-[1,2,4]tria…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6.2 0.40 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6.2 0.40 Binding ≤ 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) 5.23 11.82 -20.09 0 6 0 69 380.407 4 ↓

Analogs

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Popular Name: 4-benzyl-1-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxaline 4-benzyl-1-(2-chlorophenyl)-[1,2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6.1 0.43 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 6.1 0.43 Binding ≤ 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) 6.31 13.21 -13.16 0 4 0 43 370.843 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-dimethylaminophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(4-dimethylaminophenyl)-[1,2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2.7 0.40 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 2.7 0.40 Binding ≤ 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) 5.28 12.93 -20.46 0 6 0 63 393.45 4 ↓

Analogs

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Popular Name: [1-[3-bromo-4-(dimethylamino)phenyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-[3-bromo-4-(dimethylamino)phe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 9.6 0.36 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 9.6 0.36 Binding ≤ 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) 6.02 14.3 -19.25 0 6 0 63 472.346 4 ↓

Analogs

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Popular Name: [1-(4-nitrophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(4-nitrophenyl)-[1,2,4]triazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 22 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 22 0.36 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 22 0.36 Binding ≤ 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) 5.14 13.23 -19.02 0 8 0 106 395.378 4 ↓

Analogs

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Popular Name: 4-benzyl-[1,2,4]triazolo[4,3-a]quinoxaline 4-benzyl-[1,2,4]triazolo[4,3-a]q…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 87 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 87 0.49 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 87 0.49 Binding ≤ 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) 3.57 10.45 -11.06 0 4 0 43 260.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-phenyl-methanone [1-(2-chlorophenyl)-[1,2,4]triaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 88 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 88 0.35 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 88 0.35 Binding ≤ 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) 5.81 12.81 -22.27 0 5 0 60 384.826 3 ↓

Analogs

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Popular Name: 4-(4-benzylpiperazin-1-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline 4-(4-benzylpiperazin-1-yl)-1-met…

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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) 2.97 10.83 -11.18 0 6 0 50 358.449 3 ↓

Analogs

35426657
35426657

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Popular Name: N-(3-bromophenyl)-2-([1,2,4]triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetamide N-(3-bromophenyl)-2-([1,2,4]tria…

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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 9.9 -20.55 1 6 0 72 414.288 4 ↓

Analogs

35426682
35426682
35426685
35426685
35426716
35426716
35426728
35426728
35426738
35426738

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Popular Name: N-(3-bromophenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(3-bromophenyl)-2-[(1-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) 3.77 9.65 -21.5 1 6 0 72 428.315 4 ↓

Analogs

35426682
35426682
35426685
35426685
35426711
35426711
35426716
35426716
35426728
35426728

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Popular Name: N-(2,6-dimethylphenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(2,6-dimethylphenyl)-2-[(1-met…

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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) 2.85 10.65 -19.67 1 6 0 72 377.473 4 ↓

Analogs

35426682
35426682
35426685
35426685
35426711
35426711
35426716
35426716
35426728
35426728

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Popular Name: 2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide 2-[(1-methyl-[1,2,4]triazolo[4,3…

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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) 3.25 11.27 -19.5 1 6 0 72 391.5 4 ↓

Analogs

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Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]a N-[2-chloro-5-(trifluoromethyl)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) 4.48 10.66 -19.12 1 6 0 72 451.861 5 ↓

Analogs

35426722
35426722
35426728
35426728

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(4-bromo-2-fluoro-phenyl)-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) 3.88 9.75 -17.1 1 6 0 72 446.305 4 ↓

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(3-chloro-4-methyl-phenyl)-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) 4.04 10.13 -18.75 1 6 0 72 397.891 4 ↓

Analogs

35426756
35426756
35426770
35426770

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Popular Name: N-(2-bromo-4-methyl-phenyl)-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(2-bromo-4-methyl-phenyl)-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) 4.17 10.44 -17.41 1 6 0 72 442.342 4 ↓

Analogs

35426756
35426756
35426770
35426770
35426775
35426775

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Popular Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]a N-[4-chloro-2-(trifluoromethyl)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) 4.48 10.8 -16.05 1 6 0 72 451.861 5 ↓

Analogs

35426682
35426682
35426685
35426685
35503879
35503879

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-[(2-chlorophenyl)methyl]-2-[(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) 3.31 9.56 -19.12 1 6 0 72 397.891 5 ↓

Analogs

35426711
35426711
35426716
35426716
35426728
35426728
35426732
35426732
35426738
35426738

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Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(5-chloro-2-methyl-phenyl)-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) 4.61 10.93 -20.95 1 6 0 72 411.918 5 ↓

Analogs

35426716
35426716
35426728
35426728
35426770
35426770

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Popular Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]ac N-[4-chloro-2-(trifluoromethyl)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) 5.05 11.34 -15.72 1 6 0 72 465.888 6 ↓

Analogs

35426650
35426650
35426707
35426707
35426709
35426709
35426711
35426711
35426728
35426728

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Popular Name: methyl 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) 4.34 11.15 -18.55 1 8 0 98 435.509 7 ↓

Analogs

35426728
35426728
35426738
35426738
35503887
35503887

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Popular Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(1-isopropyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfany N-[4-chloro-2-(trifluoromethyl)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) 5.54 11.9 -15.48 1 6 0 72 479.915 6 ↓

Analogs

35426711
35426711
35426713
35426713
35426716
35426716
35426728
35426728
35426732
35426732

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Popular Name: N-(4-butylphenyl)-2-[(1-isopropyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide N-(4-butylphenyl)-2-[(1-isopropy…

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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) 5.90 13.13 -19.23 1 6 0 72 433.581 8 ↓

Parameters Provided:

ring.id = 7729
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 = 7729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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