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Analogs

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Popular Name: (2S,4R)-4-methyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-methyl-2-[[methyl(3-th…

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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) 2.29 9.03 -39.23 1 2 1 22 252.403 4 ↓
Hi High (pH 8-9.5) 2.29 6.9 -4.69 0 2 0 20 251.395 4 ↓

Analogs

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Popular Name: (2S,4S)-4-methyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-methyl-2-[[methyl(3-th…

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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) 2.29 8.8 -40.32 1 2 1 22 252.403 4 ↓
Hi High (pH 8-9.5) 2.29 6.67 -6.18 0 2 0 20 251.395 4 ↓

Analogs

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Popular Name: (2R,4R)-4-methyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-methyl-2-[[methyl(3-th…

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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) 2.29 8.99 -34.78 1 2 1 22 252.403 4 ↓
Hi High (pH 8-9.5) 2.29 7.13 -5.49 0 2 0 20 251.395 4 ↓

Analogs

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Popular Name: (2R,4S)-4-methyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-methyl-2-[[methyl(3-th…

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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) 2.29 9.08 -39.17 1 2 1 22 252.403 4 ↓
Hi High (pH 8-9.5) 2.29 6.98 -4.67 0 2 0 20 251.395 4 ↓

Analogs

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Popular Name: (2S,4R)-4-ethyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-ethyl-2-[[methyl(3-thi…

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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 9.91 -35.91 1 2 1 22 266.43 5 ↓
Hi High (pH 8-9.5) 2.97 8.03 -5.75 0 2 0 20 265.422 5 ↓

Analogs

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Popular Name: (2S,4S)-4-ethyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-ethyl-2-[[methyl(3-thi…

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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 9.5 -42.44 1 2 1 22 266.43 5 ↓
Hi High (pH 8-9.5) 2.97 7.3 -6.89 0 2 0 20 265.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-ethyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-ethyl-2-[[methyl(3-thi…

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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 9.45 -42.37 1 2 1 22 266.43 5 ↓
Hi High (pH 8-9.5) 2.97 7.24 -6.84 0 2 0 20 265.422 5 ↓

Analogs

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Popular Name: (2R,4S)-4-ethyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-ethyl-2-[[methyl(3-thi…

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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 9.72 -39.6 1 2 1 22 266.43 5 ↓
Hi High (pH 8-9.5) 2.97 7.62 -4.63 0 2 0 20 265.422 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[methyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4R)-2-[[methyl(3-thienylmeth…

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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) 3.53 10.66 -36.14 1 2 1 22 280.457 6 ↓
Hi High (pH 8-9.5) 3.53 8.79 -5.76 0 2 0 20 279.449 6 ↓

Analogs

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Popular Name: (2S,4S)-2-[[methyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2S,4S)-2-[[methyl(3-thienylmeth…

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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) 3.53 10.25 -42.85 1 2 1 22 280.457 6 ↓
Hi High (pH 8-9.5) 3.53 8.05 -6.92 0 2 0 20 279.449 6 ↓

Analogs

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Popular Name: (2R,4R)-2-[[methyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4R)-2-[[methyl(3-thienylmeth…

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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) 3.53 10.21 -42.8 1 2 1 22 280.457 6 ↓
Hi High (pH 8-9.5) 3.53 8 -6.88 0 2 0 20 279.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[methyl(3-thienylmethyl)amino]methyl]-4-propyl-cyclohexanone (2R,4S)-2-[[methyl(3-thienylmeth…

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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) 3.53 10.48 -39.84 1 2 1 22 280.457 6 ↓
Hi High (pH 8-9.5) 3.53 8.38 -4.61 0 2 0 20 279.449 6 ↓

Analogs

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Popular Name: (2S,4R)-4-tert-butyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2S,4R)-4-tert-butyl-2-[[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) 3.62 10.66 -36.6 1 2 1 22 294.484 5 ↓
Hi High (pH 8-9.5) 3.62 8.79 -5.61 0 2 0 20 293.476 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-tert-butyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2S,4S)-4-tert-butyl-2-[[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) 3.62 10.26 -43.23 1 2 1 22 294.484 5 ↓
Hi High (pH 8-9.5) 3.62 8.06 -6.74 0 2 0 20 293.476 5 ↓

Analogs

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Popular Name: (2R,4R)-4-tert-butyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2R,4R)-4-tert-butyl-2-[[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) 3.62 10.22 -43.2 1 2 1 22 294.484 5 ↓
Hi High (pH 8-9.5) 3.62 8.01 -6.72 0 2 0 20 293.476 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-tert-butyl-2-[[methyl(3-thienylmethyl)amino]methyl]cyclohexanone (2R,4S)-4-tert-butyl-2-[[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) 3.62 10.62 -36.12 1 2 1 22 294.484 5 ↓
Hi High (pH 8-9.5) 3.62 8.73 -5.38 0 2 0 20 293.476 5 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4R)-2-[[(5-bromo-3-thienyl)m…

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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) 3.22 9.99 -39.45 1 2 1 22 331.299 4 ↓
Hi High (pH 8-9.5) 3.22 8.12 -6.09 0 2 0 20 330.291 4 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2S,4S)-2-[[(5-bromo-3-thienyl)m…

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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) 3.22 9.59 -46 1 2 1 22 331.299 4 ↓
Hi High (pH 8-9.5) 3.22 7.39 -7.29 0 2 0 20 330.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4R)-2-[[(5-bromo-3-thienyl)m…

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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) 3.22 9.72 -37.01 1 2 1 22 331.299 4 ↓
Hi High (pH 8-9.5) 3.22 7.86 -4.6 0 2 0 20 330.291 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-methyl-cyclohexanone (2R,4S)-2-[[(5-bromo-3-thienyl)m…

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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) 3.22 9.81 -42.51 1 2 1 22 331.299 4 ↓
Hi High (pH 8-9.5) 3.22 7.71 -4.54 0 2 0 20 330.291 4 ↓

Analogs

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Popular Name: (2S,4R)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4R)-2-[[(5-bromo-3-thienyl)m…

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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) 3.91 10.63 -39.83 1 2 1 22 345.326 5 ↓
Hi High (pH 8-9.5) 3.91 8.76 -6.02 0 2 0 20 344.318 5 ↓

Analogs

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Popular Name: (2S,4S)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2S,4S)-2-[[(5-bromo-3-thienyl)m…

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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) 3.91 10.23 -46.31 1 2 1 22 345.326 5 ↓
Hi High (pH 8-9.5) 3.91 8.03 -7.23 0 2 0 20 344.318 5 ↓

Analogs

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Popular Name: (2R,4R)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4R)-2-[[(5-bromo-3-thienyl)m…

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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) 3.91 10.24 -45.43 1 2 1 22 345.326 5 ↓
Hi High (pH 8-9.5) 3.91 8.1 -7.17 0 2 0 20 344.318 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-[[(5-bromo-3-thienyl)methyl-methyl-amino]methyl]-4-ethyl-cyclohexanone (2R,4S)-2-[[(5-bromo-3-thienyl)m…

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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) 3.91 10.59 -37.69 1 2 1 22 345.326 5 ↓
Hi High (pH 8-9.5) 3.91 8.71 -4.51 0 2 0 20 344.318 5 ↓

Parameters Provided:

ring.id = 116110
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 = 116110 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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