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

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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) 1.92 7.56 -39.72 2 4 1 47 251.379 4 ↓
Mid Mid (pH 6-8) 1.92 6.85 -11.83 1 4 0 43 250.371 4 ↓

Analogs

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Popular Name: (1S)-1-(3-methyl-2-thienyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(3-methyl-2-thienyl)-N-[(…

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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) 1.92 7.8 -40.89 2 4 1 47 251.379 4 ↓
Mid Mid (pH 6-8) 1.92 6.79 -12.75 1 4 0 43 250.371 4 ↓

Analogs

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Popular Name: (1R)-1-(3-methyl-2-thienyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(3-methyl-2-thienyl)-N-[(…

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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) 1.92 7.81 -40.72 2 4 1 47 251.379 4 ↓
Mid Mid (pH 6-8) 1.92 6.72 -13.01 1 4 0 43 250.371 4 ↓

Analogs

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

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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) 1.92 7.56 -39.71 2 4 1 47 251.379 4 ↓
Mid Mid (pH 6-8) 1.92 6.75 -11.28 1 4 0 43 250.371 4 ↓

Analogs

41204068
41204068
41204070
41204070
41204072
41204072
37017142
37017142
37017143
37017143

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Popular Name: (1R)-1-(5-ethyl-2-thienyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(5-ethyl-2-thienyl)-N-[(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) 2.33 8.65 -39.99 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.33 7.92 -11.55 1 4 0 43 264.398 5 ↓

Analogs

41204070
41204070
41204072
41204072
41204066
41204066
37017142
37017142
37017143
37017143

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-ethyl-2-thienyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(5-ethyl-2-thienyl)-N-[(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) 2.33 8.9 -41.02 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.33 7.89 -12.61 1 4 0 43 264.398 5 ↓

Analogs

41204072
41204072
41204066
41204066
41204068
41204068
37017142
37017142
37017143
37017143

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-ethyl-2-thienyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(5-ethyl-2-thienyl)-N-[(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) 2.33 8.89 -40.96 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.33 7.79 -12.91 1 4 0 43 264.398 5 ↓

Analogs

41204066
41204066
41204068
41204068
41204070
41204070
37017142
37017142

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-ethyl-2-thienyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(5-ethyl-2-thienyl)-N-[(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) 2.33 8.66 -40.04 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.33 7.82 -11.06 1 4 0 43 264.398 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine N-[(4-bromo-2-thienyl)methyl]-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) 1.25 6.89 -53.71 2 4 1 47 302.221 4 ↓
Mid Mid (pH 6-8) 1.25 5.54 -11.38 1 4 0 43 301.213 4 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-1-(4,5-dimethyl-1,2,4-triazol-3-yl)methanamine N-[(5-chloro-2-thienyl)methyl]-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) 1.31 6.9 -55.82 2 4 1 47 257.77 4 ↓
Mid Mid (pH 6-8) 1.31 5.56 -11.96 1 4 0 43 256.762 4 ↓

Analogs

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Popular Name: (1R)-1-(5-ethyl-2-thienyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (1R)-1-(5-ethyl-2-thienyl)-N-[(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) 1.77 8.61 -46.84 2 4 1 47 251.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-ethyl-2-thienyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (1S)-1-(5-ethyl-2-thienyl)-N-[(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) 1.77 8.61 -45.98 2 4 1 47 251.379 5 ↓

Analogs

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Popular Name: (1S)-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-thienyl)propan-1-amine (1S)-2-methyl-N-[(1S)-1-(4-methy…

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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 8.28 -39.57 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.29 7.36 -11.35 1 4 0 43 264.398 5 ↓

Analogs

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Popular Name: (1R)-2-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-thienyl)propan-1-amine (1R)-2-methyl-N-[(1S)-1-(4-methy…

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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 8.64 -35.66 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.29 7.81 -10.39 1 4 0 43 264.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-thienyl)propan-1-amine (1S)-2-methyl-N-[(1R)-1-(4-methy…

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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 8.61 -35.69 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.29 7.58 -11.11 1 4 0 43 264.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-thienyl)propan-1-amine (1R)-2-methyl-N-[(1R)-1-(4-methy…

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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 8.33 -39.39 2 4 1 47 265.406 5 ↓
Hi High (pH 8-9.5) 2.29 7.78 -11.21 1 4 0 43 264.398 5 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(3-bromo-2-thienyl)-N-[(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) 2.28 7.78 -39.83 2 4 1 47 316.248 4 ↓
Mid Mid (pH 6-8) 2.28 6.77 -11.32 1 4 0 43 315.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(3-bromo-2-thienyl)-N-[(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) 2.28 7.55 -41.86 2 4 1 47 316.248 4 ↓
Mid Mid (pH 6-8) 2.28 6.81 -10.19 1 4 0 43 315.24 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1S)-1-(3-bromo-2-thienyl)-N-[(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) 2.28 7.55 -41.91 2 4 1 47 316.248 4 ↓
Mid Mid (pH 6-8) 2.28 6.73 -9.89 1 4 0 43 315.24 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (1R)-1-(3-bromo-2-thienyl)-N-[(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) 2.28 7.78 -39.73 2 4 1 47 316.248 4 ↓
Mid Mid (pH 6-8) 2.28 6.7 -11.74 1 4 0 43 315.24 4 ↓

Analogs

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Popular Name: (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thienyl)propan-1-amine (1S)-N-[(4,5-dimethyl-1,2,4-tria…

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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) 1.57 7.65 -45.46 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 1.57 6.22 -11.08 1 4 0 43 250.371 5 ↓

Analogs

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Popular Name: (1R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thienyl)propan-1-amine (1R)-N-[(4,5-dimethyl-1,2,4-tria…

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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) 1.57 7.65 -40.41 2 4 1 47 251.379 5 ↓
Hi High (pH 8-9.5) 1.57 6.26 -11.09 1 4 0 43 250.371 5 ↓

Analogs

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Popular Name: (1S)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thienyl)butan-1-amine (1S)-N-[(4,5-dimethyl-1,2,4-tria…

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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) 2.13 8.41 -46.68 2 4 1 47 265.406 6 ↓
Hi High (pH 8-9.5) 2.13 7 -11 1 4 0 43 264.398 6 ↓

Analogs

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Popular Name: (1R)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thienyl)butan-1-amine (1R)-N-[(4,5-dimethyl-1,2,4-tria…

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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) 2.13 8.41 -41.25 2 4 1 47 265.406 6 ↓
Hi High (pH 8-9.5) 2.13 7.03 -11.03 1 4 0 43 264.398 6 ↓

Parameters Provided:

ring.id = 520396
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 520396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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