UCSF
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Analogs

44513968
44513968
44513970
44513970

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Popular Name: 1-[[(4S)-1,3-dioxan-4-yl]methyl]piperidin-4-amine 1-[[(4S)-1,3-dioxan-4-yl]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) -0.32 -0.09 -44.22 3 4 1 49 201.29 2 ↓
Lo Low (pH 4.5-6) -0.32 2.22 -106.03 4 4 2 51 202.298 2 ↓

Analogs

44513968
44513968
44513970
44513970

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Popular Name: 1-[[(4R)-1,3-dioxan-4-yl]methyl]piperidin-4-amine 1-[[(4R)-1,3-dioxan-4-yl]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) -0.32 0.01 -44.02 3 4 1 49 201.29 2 ↓
Lo Low (pH 4.5-6) -0.32 2.25 -105.59 4 4 2 51 202.298 2 ↓

Analogs

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Popular Name: (3R,4R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-4-methyl-piperidin-3-amine (3R,4R)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.16 1.27 -38.69 3 4 1 49 215.317 2 ↓
Mid Mid (pH 6-8) 0.16 0.61 -3.82 2 4 0 48 214.309 2 ↓
Mid Mid (pH 6-8) 0.16 2.9 -31.99 3 4 1 49 215.317 2 ↓

Analogs

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Popular Name: (3R,4S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-4-methyl-piperidin-3-amine (3R,4S)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.16 0.55 -42.98 3 4 1 49 215.317 2 ↓
Mid Mid (pH 6-8) 0.16 2.55 -33.57 3 4 1 49 215.317 2 ↓
Mid Mid (pH 6-8) 0.16 0.24 -3.87 2 4 0 48 214.309 2 ↓

Analogs

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Popular Name: 2-[(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-piperidyl]ethanamine 2-[(2S)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.39 1.5 -48.37 3 4 1 49 229.344 4 ↓
Mid Mid (pH 6-8) 0.39 3.64 -107.87 4 4 2 51 230.352 4 ↓

Analogs

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Popular Name: 2-[(2R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-piperidyl]ethanamine 2-[(2R)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.39 1.21 -44.81 3 4 1 49 229.344 4 ↓
Mid Mid (pH 6-8) 0.39 3.42 -103.86 4 4 2 51 230.352 4 ↓

Analogs

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Popular Name: [(2R,6R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-2-piperidyl]methanamine [(2R,6R)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.45 1.78 -46 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 3.12 -27.41 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 3.22 -117.81 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(2R,6S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-2-piperidyl]methanamine [(2R,6S)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.45 1.55 -38.31 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 2.91 -28.21 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 3.35 -112.02 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(2S,6R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-2-piperidyl]methanamine [(2S,6R)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.45 1.85 -46.34 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 3.45 -28.04 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 3.55 -121.65 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(2S,6S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-2-piperidyl]methanamine [(2S,6S)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.45 1.63 -39.97 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.45 3.19 -106.7 4 4 2 51 230.352 3 ↓
Mid Mid (pH 6-8) 0.45 4.03 -27.37 3 4 1 49 229.344 3 ↓

Analogs

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Popular Name: 2-[(3R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-piperidyl]ethanamine 2-[(3R)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.27 3.6 -96.24 4 4 2 51 230.352 4 ↓
Hi High (pH 8-9.5) 0.27 1.35 -46.17 3 4 1 49 229.344 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-piperidyl]ethanamine 2-[(3S)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 0.27 3.57 -95.89 4 4 2 51 230.352 4 ↓
Hi High (pH 8-9.5) 0.27 1.27 -44.9 3 4 1 49 229.344 4 ↓

Analogs

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Popular Name: (1S)-1-[(3R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-piperidyl]ethanamine (1S)-1-[(3R)-1-[[(4S)-1,3-dioxan…

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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) 0.40 1.2 -42.66 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.40 3.49 -108.36 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: (1R)-1-[(3R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-piperidyl]ethanamine (1R)-1-[(3R)-1-[[(4S)-1,3-dioxan…

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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) 0.40 1.3 -44.17 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.40 3.61 -109.02 4 4 2 51 230.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[(3S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-piperidyl]ethanamine (1S)-1-[(3S)-1-[[(4S)-1,3-dioxan…

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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) 0.40 1.41 -45.83 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.40 3.62 -109.23 4 4 2 51 230.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[(3S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-piperidyl]ethanamine (1R)-1-[(3S)-1-[[(4S)-1,3-dioxan…

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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) 0.40 1.3 -45.68 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.40 3.51 -109.35 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(2S,3R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-methyl-2-piperidyl]methanamine [(2S,3R)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.36 1.71 -48.65 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.36 3.46 -116.49 4 4 2 51 230.352 3 ↓
Mid Mid (pH 6-8) 0.36 3.13 -31.22 3 4 1 49 229.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-3-methyl-2-piperidyl]methanamine [(2S,3S)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.36 1.89 -46.85 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.36 3.34 -28.4 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.36 3.8 -122.51 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(3R,6R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-3-piperidyl]methanamine [(3R,6R)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.32 0.94 -47.01 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.32 3.12 -102.88 4 4 2 51 230.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,6S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-3-piperidyl]methanamine [(3R,6S)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.32 1.25 -46.58 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.32 3.44 -103.63 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(3S,6R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-3-piperidyl]methanamine [(3S,6R)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.32 1.5 -43.46 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.32 3.65 -99.86 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: [(3S,6S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-6-methyl-3-piperidyl]methanamine [(3S,6S)-1-[[(4S)-1,3-dioxan-4-y…

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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) 0.32 1.04 -44.96 3 4 1 49 229.344 3 ↓
Mid Mid (pH 6-8) 0.32 3.17 -101.62 4 4 2 51 230.352 3 ↓

Analogs

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Popular Name: 2-[1-[[(4S)-1,3-dioxan-4-yl]methyl]-4-piperidyl]ethanamine 2-[1-[[(4S)-1,3-dioxan-4-yl]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) 0.45 3.62 -93.93 4 4 2 51 230.352 4 ↓
Hi High (pH 8-9.5) 0.45 1.43 -45.48 3 4 1 49 229.344 4 ↓

Analogs

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Popular Name: 2-[1-[[(4R)-1,3-dioxan-4-yl]methyl]-4-piperidyl]ethanamine 2-[1-[[(4R)-1,3-dioxan-4-yl]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) 0.45 3.62 -93.94 4 4 2 51 230.352 4 ↓
Hi High (pH 8-9.5) 0.45 1.39 -45.49 3 4 1 49 229.344 4 ↓

Analogs

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Popular Name: 2-[1-[[(4S)-1,3-dioxan-4-yl]methyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[[(4S)-1,3-dioxan-4-yl]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) 1.43 5.47 -90.11 3 4 2 40 244.379 5 ↓
Hi High (pH 8-9.5) 1.43 3.18 -40.48 2 4 1 38 243.371 5 ↓

Analogs

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Popular Name: 2-[1-[[(4R)-1,3-dioxan-4-yl]methyl]-4-piperidyl]-N-methyl-ethanamine 2-[1-[[(4R)-1,3-dioxan-4-yl]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) 1.43 5.5 -89.93 3 4 2 40 244.379 5 ↓
Hi High (pH 8-9.5) 1.43 3.27 -40.78 2 4 1 38 243.371 5 ↓

Analogs

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Popular Name: 2-[(2S)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2S)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 1.37 3.96 -43.72 2 4 1 38 243.371 5 ↓
Mid Mid (pH 6-8) 1.37 5.5 -103.48 3 4 2 40 244.379 5 ↓

Analogs

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Popular Name: 2-[(2R)-1-[[(4S)-1,3-dioxan-4-yl]methyl]-2-piperidyl]-N-methyl-ethanamine 2-[(2R)-1-[[(4S)-1,3-dioxan-4-yl…

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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) 1.37 3.1 -39.91 2 4 1 38 243.371 5 ↓
Mid Mid (pH 6-8) 1.37 5.29 -100.04 3 4 2 40 244.379 5 ↓

Parameters Provided:

ring.id = 110023
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 = 110023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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