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Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3-isobuty…

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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) 1.53 3.27 -15.21 0 7 0 87 303.244 6 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3-isoprop…

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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) 1.27 2.22 -15.56 0 7 0 87 289.217 5 ↓

Analogs

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Popular Name: 1-[1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(3-butyl-1,2,4-oxadiazol-5…

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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) 1.85 3.32 -15.48 0 7 0 87 303.244 7 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3-propyl-…

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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) 1.29 2.54 -15.48 0 7 0 87 289.217 6 ↓

Analogs

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Popular Name: 1-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(3-tert-butyl-1,2,4-oxadia…

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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) 1.94 2.77 -15.43 0 7 0 87 303.244 5 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-(1,2,4-oxadiazol-5-ylmethyl)triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-(1,2,4-oxad…

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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) 0.13 1.28 -15.78 0 7 0 87 247.136 4 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]ethanone 2,2,2-trifluoro-1-[1-[(3-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) 0.22 1.15 -15.96 0 7 0 87 261.163 4 ↓

Analogs

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Popular Name: 1-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoro-ethanone 1-[1-[(3-ethyl-1,2,4-oxadiazol-5…

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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) 0.79 1.77 -15.73 0 7 0 87 275.19 5 ↓

Analogs

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Popular Name: 2-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-methyl-1,2,4-oxadiazol-…

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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) -0.04 -0.5 -57.65 3 7 1 97 223.26 3 ↓
Hi High (pH 8-9.5) -0.04 -0.75 -13.79 2 7 0 96 222.252 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(1,2,4-oxadiazol-5-ylmethyl)triazol-4-yl]propan-2-amine 2-[1-(1,2,4-oxadiazol-5-ylmethyl…

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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) -0.13 -0.35 -60.69 3 7 1 97 209.233 3 ↓
Hi High (pH 8-9.5) -0.13 -0.61 -14.34 2 7 0 96 208.225 3 ↓

Analogs

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Popular Name: 2-[1-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-isobutyl-1,2,4-oxadiazo…

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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) 1.28 1.35 -56.81 3 7 1 97 265.341 5 ↓
Hi High (pH 8-9.5) 1.28 1.09 -14.56 2 7 0 96 264.333 5 ↓

Analogs

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Popular Name: 2-[1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-isopropyl-1,2,4-oxadiaz…

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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) 1.01 0.57 -57.18 3 7 1 97 251.314 4 ↓
Hi High (pH 8-9.5) 1.01 0.32 -14.68 2 7 0 96 250.306 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-ethyl-1,2,4-oxadiazol-5…

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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) 0.53 0.12 -57.39 3 7 1 97 237.287 4 ↓
Hi High (pH 8-9.5) 0.53 -0.13 -14.9 2 7 0 96 236.279 4 ↓

Analogs

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Popular Name: 2-[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-tert-butyl-1,2,4-oxadia…

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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) 1.68 1.13 -56.9 3 7 1 97 265.341 4 ↓
Hi High (pH 8-9.5) 1.68 0.87 -13.34 2 7 0 96 264.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-butyl-1,2,4-oxadiazol-5…

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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 1.67 -57.09 3 7 1 97 265.341 6 ↓
Hi High (pH 8-9.5) 1.59 1.42 -14.6 2 7 0 96 264.333 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propan-2-amine 2-[1-[(3-propyl-1,2,4-oxadiazol-…

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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) 1.03 0.89 -57.07 3 7 1 97 251.314 5 ↓
Hi High (pH 8-9.5) 1.03 0.64 -13.38 2 7 0 96 250.306 5 ↓

Parameters Provided:

ring.id = 103889
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 = 103889 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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