UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-4-[(E)-2-[5-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-1H-imidazol-3-ium-3-yl]vinyl]-2,3-dihydropyri (2S)-4-[(E)-2-[5-[(2S)-2-amino-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) -5.75 7.41 -119.38 5 10 0 182 348.315 7 ↓
Hi High (pH 8-9.5) -4.79 6.71 -105.75 3 10 -2 178 346.299 7 ↓
Mid Mid (pH 6-8) -4.79 7.01 -85.75 4 10 -1 180 347.307 7 ↓

Analogs

332024
332024

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Popular Name: (4S)-4-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole (4S)-4-phenyl-4,9-dihydro-3H-pyr…

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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) 3.59 8.18 -39.14 2 2 1 30 247.321 1 ↓
Hi High (pH 8-9.5) 3.59 7.16 -6.8 1 2 0 28 246.313 1 ↓

Analogs

332024
332024

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Popular Name: (4R)-4-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole (4R)-4-phenyl-4,9-dihydro-3H-pyr…

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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) 3.59 8.18 -39.13 2 2 1 30 247.321 1 ↓
Hi High (pH 8-9.5) 3.59 7.16 -6.81 1 2 0 28 246.313 1 ↓

Analogs

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Popular Name: 4-(4-fluorophenyl)-6,7-dihydrothieno[3,2-c]pyridine 4-(4-fluorophenyl)-6,7-dihydroth…

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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) 2.88 7.34 -28.33 1 1 1 14 232.303 1 ↓
Mid Mid (pH 6-8) 2.88 6.43 -5.02 0 1 0 12 231.295 1 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-cyanophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.22 9.22 -18.81 2 7 0 96 440.503 6 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(2-methylthiophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.85 9.98 -15.86 2 6 0 72 461.587 7 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-fluoro-4-methylphenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 5.01 9.52 -14.78 2 6 0 72 447.51 6 ↓

Analogs

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Popular Name: 3-(3,4-difluorophenyl)-1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)urea 3-(3,4-difluorophenyl)-1-(4-((6,…

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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) 4.72 8.94 -16.12 2 6 0 72 451.473 6 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.40 9.51 -17.08 2 9 0 118 460.49 7 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 5.44 8.6 -15.82 2 7 0 81 499.489 8 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-fluoro-3-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.52 9.55 -18.27 2 9 0 118 478.48 7 ↓

Analogs

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Popular Name: 3-(2,3-dichlorophenyl)-1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)urea 3-(2,3-dichlorophenyl)-1-(4-((6,…

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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) 5.73 9.94 -13.65 2 6 0 72 484.383 6 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-methylphenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.92 9.5 -15.73 2 6 0 72 429.52 6 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-cyanophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.20 9.21 -21.41 2 7 0 96 440.503 6 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-ethoxyphenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.90 9.03 -16.24 2 7 0 81 459.546 8 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(2-methyl-4-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.80 10.45 -18.92 2 9 0 118 474.517 7 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-chloro-2-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 5.03 10.37 -13.83 2 9 0 118 494.935 7 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-((4-methylphenyl)methyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 4.62 9.69 -15.3 2 6 0 72 443.547 7 ↓

Analogs

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Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-chloro-4-fluorophenyl)urea 1-(4-((6,7-dimethoxy(3,4-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) 5.24 9.39 -15.62 2 6 0 72 467.928 6 ↓

Analogs

1718902
1718902
1718903
1718903
1718904
1718904

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Popular Name: Quindonium bromide Quindonium bromide

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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) -0.98 6.8 -26.41 1 2 1 23 242.342 0 ↓

Analogs

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Popular Name: 2-(4-benzylpiperazin-1-yl)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 2-(4-benzylpiperazin-1-yl)-9,10-…

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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 7.97 -17.89 0 7 0 60 432.524 5 ↓

Analogs

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Popular Name: 4-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)amino]butanoic 4-[(6,7-dimethoxy-3,3-dimethyl-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) 1.16 -0.86 -55.01 2 6 0 85 320.389 7 ↓

Analogs

12402605
12402605
110134
110134

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Popular Name: 2-[[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]amino]acetic 2-[[(4aR,10bR)-4a-methyl-2,3,4,1…

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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) 0.91 8.3 -32.61 2 4 0 66 272.348 3 ↓

Analogs

12402604
12402604

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Popular Name: 2-[[(4aS,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]amino]acetic 2-[[(4aS,10bR)-4a-methyl-2,3,4,1…

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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) 0.91 7.99 -31.71 2 4 0 66 272.348 3 ↓

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) 4.51 8.37 -9.41 1 4 0 54 298.386 5 ↓

Analogs

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Popular Name: 9-Methoxy-4-methyl-2,4,5,6-tetrahydro-1H-3,4,6a-triazafluoranthene hydrochloride 9-Methoxy-4-methyl-2,4,5,6-tetra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.58 6.83 -31.08 1 4 1 31 256.329 1 ↓

Analogs

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Popular Name: (4aS,10aS,10bS)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aS,10bS)-4a,5,10a,10b-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) 1.30 4.22 -7.79 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aR,10bS)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aR,10bS)-4a,5,10a,10b-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) 1.30 4.59 -7.74 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aS,10bR)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aS,10bR)-4a,5,10a,10b-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) 1.30 4.34 -6.36 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: (4aS,10aR,10bR)-4a,5,10a,10b-tetrahydro-1,8-phenanthroline (4aS,10aR,10bR)-4a,5,10a,10b-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) 1.30 4.23 -6.66 0 2 0 25 184.242 0 ↓

Analogs

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Popular Name: [4-(acetoxy-tetramethoxy-oxo-BLAHyl)-2-methoxy-phenyl] [4-(acetoxy-tetramethoxy-oxo-BLA…

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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) 3.66 15.76 -18.19 0 12 0 134 629.618 10 ↓

Analogs

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Popular Name: [(3,4-dimethoxyphenyl)-trimethoxy-oxo-BLAHyl] [(3,4-dimethoxyphenyl)-trimethox…

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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 13.93 -18.56 0 10 0 108 571.582 8 ↓

Analogs

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Popular Name: [5-(diacetoxy-dimethoxy-oxo-BLAHyl)-2-methoxy-phenyl] [5-(diacetoxy-dimethoxy-oxo-BLAH…

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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 17.51 -26.22 0 12 0 142 627.602 10 ↓

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) 5.39 13.88 -18.15 0 9 0 87 573.642 11 ↓

Analogs

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Popular Name: 1,2-bis(3,4-dimethoxyphenyl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic 1,2-bis(3,4-dimethoxyphenyl)-8,9…

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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) 4.76 11.16 -61.82 0 9 -1 100 544.58 9 ↓

Analogs

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Popular Name: [5-(acetoxy-tetramethoxy-oxo-BLAHyl)-2-methoxy-phenyl] [5-(acetoxy-tetramethoxy-oxo-BLA…

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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) 3.66 15.85 -21.49 0 12 0 134 629.618 10 ↓

Analogs

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Popular Name: [acetoxy-(3,4-dimethoxyphenyl)-dimethoxy-oxo-BLAHyl] [acetoxy-(3,4-dimethoxyphenyl)-d…

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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 15.73 -22.11 0 11 0 125 599.592 9 ↓

Analogs

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Popular Name: 2-(ethylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 2-(ethylamino)-9,10-dimethoxy-6,…

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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) 1.59 4.94 -18.15 1 6 0 65 301.346 4 ↓
Lo Low (pH 4.5-6) 1.59 5.92 -33.5 2 6 1 67 302.354 4 ↓

Analogs

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Popular Name: 2-(3-fluoroanilino)-6,7,8,9,10,11-hexahydropyrimido[6,1-a]isoquinolin-4-one 2-(3-fluoroanilino)-6,7,8,9,10,1…

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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) 4.15 -0.42 -18.1 1 4 0 46 311.36 2 ↓

Analogs

6742704
6742704

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Popular Name: 2-(diethylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 2-(diethylamino)-9,10-dimethoxy-…

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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) 2.21 0.08 -18.52 0 6 0 56 329.4 5 ↓

Analogs

490805
490805

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Popular Name: 2-(cyclopropylamino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 2-(cyclopropylamino)-9,10-dimeth…

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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) 1.58 5.96 -17.92 1 6 0 65 313.357 4 ↓
Lo Low (pH 4.5-6) 1.58 6.85 -32.91 2 6 1 67 314.365 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9,10-dimethoxy-2-morpholino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one 9,10-dimethoxy-2-morpholino-6,7-…

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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) 1.30 -3.64 -18.29 0 7 0 65 343.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-2-(1-methyl-3,4-dihydroisoquinolin-2-ium-2-yl)ethanone 1-(4-bromophenyl)-2-(1-methyl-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) 0.19 0.88 -35.12 0 2 1 20 343.244 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium 2-butyl-6,7-dimethoxy-1-methyl-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) -0.70 1.88 -31.75 0 3 1 21 262.373 5 ↓

Analogs

4008313
4008313
4031217
4031217
4955905
4955905
4955911
4955911

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Popular Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)octanamide 2-(3,3-dimethyl-4H-isoquinolin-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) 4.70 -1.86 -11.15 2 3 0 55 300.446 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-diketospiro[6H-pyrrolo[2,1-a]isoquinoline-5,1'-cyclopentane]-1-carbonitrile 2,3-diketospiro[6H-pyrrolo[2,1-a…

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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) 2.41 2.29 -12.22 0 4 0 62 278.311 0 ↓

Analogs

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Popular Name: (3,4-diethoxyphenyl)-diethoxy-methoxy-BLAH (3,4-diethoxyphenyl)-diethoxy-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) 7.53 16.92 -14.83 0 6 0 51 551.683 10 ↓

Analogs

2145644
2145644
2146088
2146088

Draw Identity 99% 90% 80% 70%

Popular Name: 12-(3,4-diethoxyphenyl)-2,3,10-triethoxy-5,6-dihydroindolo[2,1-a]isoquinoline 12-(3,4-diethoxyphenyl)-2,3,10-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) 6.80 2.41 -14.48 0 6 0 51 515.65 11 ↓

Analogs

39304508
39304508

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Phenyl-3,4-dihydroisoquinoline 1-Phenyl-3,4-dihydroisoquinoline

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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) 2.84 8.08 -26.81 1 1 1 14 208.284 1 ↓
Mid Mid (pH 6-8) 2.84 7.19 -5.48 0 1 0 12 207.276 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-4,9-dihydro-3H-$b-carboline-3-carboxylic-acid-methyl-ester (3R)-4,9-dihydro-3H-$b-carboline…

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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) 2.05 -1.28 -10.16 1 4 0 54 228.251 2 ↓

Parameters Provided:

ring.id = 13846
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 = 13846 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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