UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36093030
36093030
19595083
19595083

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Popular Name: (4R)-4-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (4R)-4-[4-(trifluoromethyl)pheny…

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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) 4.21 8.92 -55.66 3 2 1 32 317.334 2 ↓
Mid Mid (pH 6-8) 4.21 7.55 -6.19 2 2 0 28 316.326 2 ↓

Analogs

36093030
36093030
19595083
19595083

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Popular Name: (4S)-4-[4-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (4S)-4-[4-(trifluoromethyl)pheny…

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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) 4.21 8.92 -55.65 3 2 1 32 317.334 2 ↓
Mid Mid (pH 6-8) 4.21 7.55 -5.69 2 2 0 28 316.326 2 ↓

Analogs

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Popular Name: (1R,3R)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1R,3R)-1-(3,5-ditert-butyl-4-hy…

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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) 4.03 8.96 -33.47 5 6 0 113 436.552 4 ↓
Hi High (pH 8-9.5) 4.03 7.89 -52.76 4 6 -1 108 435.544 4 ↓

Analogs

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Popular Name: (1S,3R)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1S,3R)-1-(3,5-ditert-butyl-4-hy…

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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) 4.03 8.82 -37.07 5 6 0 113 436.552 4 ↓
Hi High (pH 8-9.5) 4.03 7.61 -56.24 4 6 -1 108 435.544 4 ↓

Analogs

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Popular Name: (1R,3S)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1R,3S)-1-(3,5-ditert-butyl-4-hy…

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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) 4.03 8.55 -35.8 5 6 0 113 436.552 4 ↓
Hi High (pH 8-9.5) 4.03 7.54 -51.28 4 6 -1 108 435.544 4 ↓

Analogs

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Popular Name: (1S,3S)-1-(3,5-ditert-butyl-4-hydroxy-phenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3- (1S,3S)-1-(3,5-ditert-butyl-4-hy…

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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) 4.03 8.92 -33.61 5 6 0 113 436.552 4 ↓
Hi High (pH 8-9.5) 4.03 7.75 -51.56 4 6 -1 108 435.544 4 ↓

Analogs

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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) 3.37 7.8 -8.93 2 6 0 73 366.417 5 ↓

Analogs

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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) 3.37 6.76 -9.53 2 6 0 73 366.417 5 ↓

Analogs

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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) 3.37 7.46 -11.14 2 6 0 73 366.417 5 ↓

Analogs

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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) 3.37 7.22 -10.01 2 6 0 73 366.417 5 ↓

Analogs

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Popular Name: (1S)-2-[(1-ethylimidazol-2-yl)methyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-2-[(1-ethylimidazol-2-yl)me…

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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) 4.05 11.69 -37.68 2 4 1 38 375.471 4 ↓
Hi High (pH 8-9.5) 4.05 11.25 -9.44 1 4 0 37 374.463 4 ↓

Analogs

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Popular Name: (1R)-2-[(1-ethylimidazol-2-yl)methyl]-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-2-[(1-ethylimidazol-2-yl)me…

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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) 4.05 11.64 -36.03 2 4 1 38 375.471 4 ↓
Hi High (pH 8-9.5) 4.05 11.19 -12.42 1 4 0 37 374.463 4 ↓

Analogs

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Popular Name: (1S)-1-(3-chlorophenyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-(3-chlorophenyl)-2-[(4-me…

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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) 4.32 10.54 -35.42 3 4 1 49 377.899 3 ↓
Mid Mid (pH 6-8) 4.32 10.11 -10.29 2 4 0 48 376.891 3 ↓
Lo Low (pH 4.5-6) 4.32 12.36 -115.78 4 4 2 50 378.907 3 ↓

Analogs

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Popular Name: (1R)-1-(3-chlorophenyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-(3-chlorophenyl)-2-[(4-me…

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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) 4.32 10.06 -37.5 3 4 1 49 377.899 3 ↓
Mid Mid (pH 6-8) 4.32 9.55 -10.78 2 4 0 48 376.891 3 ↓
Lo Low (pH 4.5-6) 4.32 11.95 -119.66 4 4 2 50 378.907 3 ↓

Analogs

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Popular Name: (1S)-2-[(1-ethylimidazol-2-yl)methyl]-1-isobutyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-2-[(1-ethylimidazol-2-yl)me…

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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) 3.94 12 -37.11 2 4 1 38 337.491 5 ↓
Hi High (pH 8-9.5) 3.94 11.57 -9.36 1 4 0 37 336.483 5 ↓

Analogs

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Popular Name: (1R)-2-[(1-ethylimidazol-2-yl)methyl]-1-isobutyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-2-[(1-ethylimidazol-2-yl)me…

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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) 3.94 11.75 -9.11 1 4 0 37 336.483 5 ↓
Mid Mid (pH 6-8) 3.94 11.34 -34.3 2 4 1 38 337.491 5 ↓

Analogs

34952944
34952944
34952945
34952945
34971434
34971434
34971435
34971435

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Popular Name: [(1S)-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenyl-methanone [(1S)-1-(3-nitrophenyl)-1,3,4,9-…

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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) 4.45 12.53 -13.81 1 6 0 82 397.434 3 ↓

Analogs

34952944
34952944
34952945
34952945
34971434
34971434
34971435
34971435

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Popular Name: [(1R)-1-(3-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenyl-methanone [(1R)-1-(3-nitrophenyl)-1,3,4,9-…

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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) 4.45 12.38 -20.99 1 6 0 82 397.434 3 ↓

Analogs

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Popular Name: (5-ethylisoxazol-3-yl)-[(1S)-1-(2-fluoro-4-methoxy-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl (5-ethylisoxazol-3-yl)-[(1S)-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 1.74 -10.22 1 6 0 71 419.456 4 ↓

Analogs

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Popular Name: (5-ethylisoxazol-3-yl)-[(1R)-1-(2-fluoro-4-methoxy-phenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl (5-ethylisoxazol-3-yl)-[(1R)-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 10.39 -10 1 6 0 71 419.456 4 ↓

Analogs

11813567
11813567
4184769
4184769

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Popular Name: (2,4-dimethylthiazol-5-yl)-[(1R)-1-(m-tolyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (2,4-dimethylthiazol-5-yl)-[(1R)…

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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) 4.51 -0.63 -11.38 1 4 0 49 401.535 2 ↓

Analogs

4184769
4184769
11813565
11813565

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Popular Name: (2,4-dimethylthiazol-5-yl)-[(1S)-1-(m-tolyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (2,4-dimethylthiazol-5-yl)-[(1S)…

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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) 4.51 -0.6 -11.54 1 4 0 49 401.535 2 ↓

Analogs

11814572
11814572

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Popular Name: (1S)-2-[[5-(methoxymethyl)-2-furyl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-2-[[5-(methoxymethyl)-2-fur…

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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) 4.81 1.39 -35.37 2 5 1 52 403.502 6 ↓

Analogs

11814571
11814571

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Popular Name: (1R)-2-[[5-(methoxymethyl)-2-furyl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-2-[[5-(methoxymethyl)-2-fur…

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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) 4.81 1.45 -35.97 2 5 1 52 403.502 6 ↓

Analogs

11814717
11814717

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Popular Name: (1R)-1-tert-butyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-tert-butyl-2-methyl-1,3,4…

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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) 4.06 1.93 -36.66 2 2 1 20 243.374 1 ↓

Analogs

11814716
11814716

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Popular Name: (1S)-1-tert-butyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-tert-butyl-2-methyl-1,3,4…

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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) 4.06 2 -36.58 2 2 1 20 243.374 1 ↓

Analogs

11814836
11814836
39228795
39228795

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Popular Name: [(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiazol-4-yl-methanone [(1S)-1-(2-fluorophenyl)-1,3,4,9…

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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) 4.27 -0.06 -11.89 1 4 0 49 377.444 2 ↓

Analogs

39228795
39228795
11814835
11814835

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Popular Name: [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-thiazol-4-yl-methanone [(1R)-1-(2-fluorophenyl)-1,3,4,9…

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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) 4.27 0.18 -11.52 1 4 0 49 377.444 2 ↓

Analogs

11814939
11814939

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Popular Name: [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridyl)methanone [(1R)-1-(4-ethoxyphenyl)-1,3,4,9…

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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 0.63 -11.67 1 5 0 58 411.505 4 ↓

Analogs

11814937
11814937

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Popular Name: [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(6-methyl-2-pyridyl)methanone [(1S)-1-(4-ethoxyphenyl)-1,3,4,9…

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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 0.16 -12.66 1 5 0 58 411.505 4 ↓

Analogs

11815462
11815462

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Popular Name: (1S)-2-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4 (1S)-2-[(5-chloro-1,3-dimethyl-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) 4.76 1.26 -32.55 2 5 1 47 421.952 4 ↓

Analogs

11815461
11815461

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Popular Name: (1R)-2-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4 (1R)-2-[(5-chloro-1,3-dimethyl-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) 4.76 1.19 -40.72 2 5 1 47 421.952 4 ↓

Analogs

11815516
11815516

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Popular Name: 1-[(1S)-1-isopropyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(3-methyl-[1,2,4]triazolo[3,4-f]py 1-[(1S)-1-isopropyl-1,3,4,9-tetr…

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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) 3.55 0.68 -16.4 1 7 0 79 420.542 4 ↓

Analogs

11815514
11815514

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Popular Name: 1-[(1R)-1-isopropyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(3-methyl-[1,2,4]triazolo[3,4-f]py 1-[(1R)-1-isopropyl-1,3,4,9-tetr…

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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) 3.55 -0.02 -15.56 1 7 0 79 420.542 4 ↓

Analogs

11815610
11815610
21715420
21715420
21715422
21715422
21715494
21715494
21715495
21715495

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Popular Name: 3-methyl-1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one 3-methyl-1-[(1S)-1-(4-methylsulf…

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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) 5.36 0.2 -10.63 1 3 0 36 378.541 4 ↓

Analogs

21715420
21715420
21715422
21715422
21715494
21715494
21715495
21715495
21715530
21715530

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-1-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one 3-methyl-1-[(1R)-1-(4-methylsulf…

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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) 5.36 0.19 -10.64 1 3 0 36 378.541 4 ↓

Analogs

11816241
11816241

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-(2,3-dimethoxyphenyl)-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) 3.55 2.22 -39.12 2 6 1 57 403.506 5 ↓

Analogs

19743415
19743415
19743417
19743417
11816239
11816239

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-(2,3-dimethoxyphenyl)-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) 3.55 2.07 -43.26 2 6 1 57 403.506 5 ↓

Analogs

11816668
11816668

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-(o-tolyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one 1-[(1S)-1-(o-tolyl)-1,3,4,9-tetr…

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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) 3.36 0.4 -17.88 1 6 0 67 399.498 5 ↓

Analogs

11816667
11816667

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-(o-tolyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one 1-[(1R)-1-(o-tolyl)-1,3,4,9-tetr…

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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) 3.36 0.59 -20.03 1 6 0 67 399.498 5 ↓

Analogs

11817426
11817426

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4,5,6,7-tetrahydro-1,2-benzoxaz [(1S)-1-(2-fluorophenyl)-1,3,4,9…

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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) 5.00 1.23 -11.25 1 5 0 62 415.468 2 ↓

Analogs

11817425
11817425

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4,5,6,7-tetrahydro-1,2-benzoxaz [(1R)-1-(2-fluorophenyl)-1,3,4,9…

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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) 5.00 1.25 -11.03 1 5 0 62 415.468 2 ↓

Analogs

11817515
11817515

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(2-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(pyrrolidin-1-ylmethyl)thiazol-5-y [(1R)-1-(2-pyridyl)-1,3,4,9-tetr…

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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) 2.92 -2.52 -48.43 2 6 1 66 444.584 4 ↓
Lo Low (pH 4.5-6) 2.92 -2.42 -90.71 3 6 2 68 445.592 4 ↓

Analogs

11817514
11817514

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(pyrrolidin-1-ylmethyl)thiazol-5-y [(1S)-1-(2-pyridyl)-1,3,4,9-tetr…

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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) 2.92 -1.77 -51.13 2 6 1 66 444.584 4 ↓
Lo Low (pH 4.5-6) 2.92 -1.3 -88.67 3 6 2 68 445.592 4 ↓

Analogs

11818047
11818047

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-(2-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(2-thienyl)thiazol-4-yl]methanone [(1R)-1-(2-pyridyl)-1,3,4,9-tetr…

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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) 4.68 -1.83 -13.1 1 5 0 62 442.569 3 ↓
Lo Low (pH 4.5-6) 4.68 -1.72 -33.9 2 5 1 63 443.577 3 ↓

Analogs

11818046
11818046

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(2-pyridyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(2-thienyl)thiazol-4-yl]methanone [(1S)-1-(2-pyridyl)-1,3,4,9-tetr…

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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) 4.68 -1.58 -10.71 1 5 0 62 442.569 3 ↓
Lo Low (pH 4.5-6) 4.68 -1.14 -36.34 2 5 1 63 443.577 3 ↓

Analogs

11818735
11818735

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-tert-butyl-2-[[5-(methoxymethyl)-2-furyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-tert-butyl-2-[[5-(methoxy…

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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) 4.91 1.92 -37.31 2 4 1 43 353.486 5 ↓

Analogs

11818734
11818734

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-tert-butyl-2-[[5-(methoxymethyl)-2-furyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-tert-butyl-2-[[5-(methoxy…

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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) 4.91 10.75 -38.13 2 4 1 43 353.486 5 ↓
Mid Mid (pH 6-8) 4.91 9.19 -8.21 1 4 0 41 352.478 5 ↓

Analogs

11818957
11818957

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(1-isopropylpyrazol-4-yl)-1,3,4,9-tetrahydropyrido[ (1S)-2-[(6-fluoro-1H-benzimidazo…

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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) 4.20 12.13 -45.99 3 6 1 67 429.523 4 ↓

Analogs

11818956
11818956

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(1-isopropylpyrazol-4-yl)-1,3,4,9-tetrahydropyrido[ (1R)-2-[(6-fluoro-1H-benzimidazo…

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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) 4.20 11.95 -50.31 3 6 1 67 429.523 4 ↓

Parameters Provided:

ring.id = 14053
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 = 14053 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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