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Analogs

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Popular Name: 1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1,5-diazocane 1-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 2.33 7.51 -103.71 3 2 2 21 226.408 1 ↓
Mid Mid (pH 6-8) 2.33 6.16 -29.32 2 2 1 16 225.4 1 ↓
Mid Mid (pH 6-8) 2.33 6.98 -35.94 2 2 1 20 225.4 1 ↓

Analogs

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Popular Name: 1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1,5-diazocane 1-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 2.33 7.75 -105.42 3 2 2 21 226.408 1 ↓
Mid Mid (pH 6-8) 2.33 6.59 -34.1 2 2 1 20 225.4 1 ↓
Mid Mid (pH 6-8) 2.33 6.37 -30.71 2 2 1 16 225.4 1 ↓

Analogs

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Popular Name: 1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1,5-diazocane 1-[(1R,2R,4R)-2,4-dimethylcycloh…

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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) 2.33 7.82 -105.52 3 2 2 21 226.408 1 ↓
Mid Mid (pH 6-8) 2.33 6.44 -30.3 2 2 1 16 225.4 1 ↓
Mid Mid (pH 6-8) 2.33 6.8 -33.58 2 2 1 20 225.4 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1,5-diazocane 1-[(1R,2R,4S)-2,4-dimethylcycloh…

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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) 2.33 7.56 -106.02 3 2 2 21 226.408 1 ↓
Mid Mid (pH 6-8) 2.33 6.55 -33.81 2 2 1 20 225.4 1 ↓
Mid Mid (pH 6-8) 2.33 6.18 -30.24 2 2 1 16 225.4 1 ↓

Analogs

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Popular Name: (4R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-4-methyl-1,5-diazocane (4R)-1-[(1S,2R,4R)-2,4-dimethylc…

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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) 3.01 8.24 -104.54 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 3.01 7.05 -31.45 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 3.01 7.34 -32.33 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-4-methyl-1,5-diazocane (4R)-1-[(1S,2R,4S)-2,4-dimethylc…

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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) 3.01 8.31 -101.76 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 3.01 7.04 -29.52 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 3.01 7.8 -33.64 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-4-methyl-1,5-diazocane (4R)-1-[(1R,2R,4R)-2,4-dimethylc…

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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) 3.01 8.42 -104.59 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 3.01 7.21 -30.87 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 3.01 7.4 -31.61 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-4-methyl-1,5-diazocane (4R)-1-[(1R,2R,4S)-2,4-dimethylc…

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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) 3.01 8.16 -105.16 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 3.01 6.95 -30.86 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 3.01 7.15 -31.84 2 2 1 20 239.427 1 ↓

Analogs

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Popular Name: (3S)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-methyl-1,5-diazocane (3S)-1-[(1S,2R,4R)-2,4-dimethylc…

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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) 2.81 8.32 -106.23 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 2.81 6.96 -30.53 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 2.81 7.19 -34.71 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-3-methyl-1,5-diazocane (3S)-1-[(1S,2R,4S)-2,4-dimethylc…

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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) 2.81 8.4 -105.95 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 2.81 7.04 -30.72 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 2.81 6.69 -35.03 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-methyl-1,5-diazocane (3S)-1-[(1R,2R,4R)-2,4-dimethylc…

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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) 2.81 8.4 -106.29 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 2.81 7.02 -30.21 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 2.81 7.27 -33.67 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-methyl-1,5-diazocane (3S)-1-[(1R,2R,4S)-2,4-dimethylc…

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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) 2.81 8.17 -105.97 3 2 2 21 240.435 1 ↓
Hi High (pH 8-9.5) 2.81 6.81 -30.74 2 2 1 16 239.427 1 ↓
Mid Mid (pH 6-8) 2.81 6.51 -35.86 2 2 1 20 239.427 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4-ethyl-6-methyl-1,5-diazocane (4R,6S)-1-[(1R,2S,4S)-2,4-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) 3.88 9.59 -103.02 3 2 2 21 268.489 2 ↓
Mid Mid (pH 6-8) 3.88 8.66 -30.41 2 2 1 20 267.481 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4-ethyl-6-methyl-1,5-diazocane (4S,6S)-1-[(1R,2S,4S)-2,4-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) 3.88 9.52 -103.04 3 2 2 21 268.489 2 ↓
Mid Mid (pH 6-8) 3.88 8.53 -31.54 2 2 1 20 267.481 2 ↓

Analogs

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Popular Name: (4S,6R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1S,2R,4R)-2,4-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) 3.34 8.77 -102.07 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.34 7.97 -30.72 2 2 1 20 253.454 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1S,2R,4S)-2,4-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) 3.34 8.88 -102.01 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.34 7.71 -30.49 2 2 1 20 253.454 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1R,2R,4R)-2,4-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) 3.34 8.97 -100.04 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.34 8.62 -31.06 2 2 1 20 253.454 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1R,2R,4S)-2,4-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) 3.34 8.76 -100.5 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.34 8.4 -31.2 2 2 1 20 253.454 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4-ethyl-1,5-diazocane (4R)-1-[(1R,2S,4S)-2,4-dimethylc…

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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 9.21 -106.31 3 2 2 21 254.462 2 ↓
Hi High (pH 8-9.5) 3.55 8.23 -27.73 2 2 1 16 253.454 2 ↓
Mid Mid (pH 6-8) 3.55 8.11 -32.15 2 2 1 20 253.454 2 ↓

Analogs

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Popular Name: (4S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-4-ethyl-1,5-diazocane (4S)-1-[(1R,2S,4S)-2,4-dimethylc…

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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 8.98 -102.95 3 2 2 21 254.462 2 ↓
Hi High (pH 8-9.5) 3.55 7.84 -29.97 2 2 1 16 253.454 2 ↓
Mid Mid (pH 6-8) 3.55 8.45 -33.39 2 2 1 20 253.454 2 ↓

Analogs

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Popular Name: (3R,6R)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6R)-1-[(1R,2S,4S)-2,4-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) 4.02 9.75 -106.2 3 2 2 21 268.489 2 ↓
Mid Mid (pH 6-8) 4.02 8.61 -32.14 2 2 1 20 267.481 2 ↓

Analogs

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Popular Name: (3R,6S)-1-[(1R,2S,4S)-2,4-dimethylcyclohexyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6S)-1-[(1R,2S,4S)-2,4-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) 4.02 9.54 -102.55 3 2 2 21 268.489 2 ↓
Mid Mid (pH 6-8) 4.02 9 -33.09 2 2 1 20 267.481 2 ↓

Analogs

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Popular Name: (3S,7R)-1-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1S,2R,4R)-2,4-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) 3.28 8.63 -103.73 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.28 8.07 -35.88 2 2 1 20 253.454 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7R)-1-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1S,2R,4S)-2,4-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) 3.28 8.76 -103.37 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.28 8.25 -35.71 2 2 1 20 253.454 1 ↓

Analogs

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Popular Name: (3S,7R)-1-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1R,2R,4R)-2,4-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) 3.28 8.95 -105.77 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.28 7.28 -35.72 2 2 1 20 253.454 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7R)-1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1R,2R,4S)-2,4-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) 3.28 8.55 -104.14 3 2 2 21 254.462 1 ↓
Mid Mid (pH 6-8) 3.28 8.18 -35.33 2 2 1 20 253.454 1 ↓

Parameters Provided:

ring.id = 392849
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 = 392849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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