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Analogs

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Popular Name: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazole-4-carbaldehyde 1-[(5-ethyl-1,3,4-oxadiazol-2-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) -0.24 0.66 -13.83 0 6 0 74 234.259 4 ↓

Analogs

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Popular Name: 3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(5-methyl-1,3,4-…

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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) -0.82 -0.09 -18.1 0 6 0 74 220.232 3 ↓

Analogs

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Popular Name: [1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(5-ethyl-1,3,4-oxadiazol-2-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) -0.70 -1.89 -13.1 1 6 0 77 236.275 4 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(5-methyl-1,3,4…

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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) -1.27 -2.64 -16.05 1 6 0 77 222.248 3 ↓

Analogs

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Popular Name: [1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(5-ethyl-1,3,4-oxadiazol-2-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) -0.85 -1.17 -49.24 3 6 1 84 236.299 4 ↓
Hi High (pH 8-9.5) -0.85 -1.57 -10.4 2 6 0 83 235.291 4 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(5-methyl-1,3,4…

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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) -1.42 -1.93 -54.75 3 6 1 84 222.272 3 ↓
Hi High (pH 8-9.5) -1.42 -2.33 -13.15 2 6 0 83 221.264 3 ↓

Analogs

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Popular Name: 1-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(5-ethyl-1,3,4-oxadiazol-2…

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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) -0.48 0.7 -43.97 2 6 1 73 250.326 5 ↓
Hi High (pH 8-9.5) -0.48 -0.75 -9.96 1 6 0 69 249.318 5 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(5-methyl-1,3…

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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) -1.05 -0.05 -49.39 2 6 1 73 236.299 4 ↓
Hi High (pH 8-9.5) -1.05 -1.51 -12.68 1 6 0 69 235.291 4 ↓

Analogs

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Popular Name: N-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(5-ethyl-1,3,4-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) -0.10 1.56 -43.27 2 6 1 73 264.353 6 ↓
Hi High (pH 8-9.5) -0.10 0.18 -9.71 1 6 0 69 263.345 6 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]methyl]ethanamine N-[[3,5-dimethyl-1-[(5-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) -0.67 0.85 -43.89 2 6 1 73 250.326 5 ↓
Hi High (pH 8-9.5) -0.67 -0.52 -10.35 1 6 0 69 249.318 5 ↓

Analogs

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Popular Name: N-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(5-ethyl-1,3,4-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) 0.40 2.36 -44.29 2 6 1 73 278.38 7 ↓
Hi High (pH 8-9.5) 0.40 1 -9.64 1 6 0 69 277.372 7 ↓

Analogs

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Popular Name: N-[[3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine N-[[3,5-dimethyl-1-[(5-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) -0.17 1.6 -44.69 2 6 1 73 264.353 6 ↓
Hi High (pH 8-9.5) -0.17 0.25 -10.26 1 6 0 69 263.345 6 ↓

Analogs

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Popular Name: N-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(5-ethyl-1,3,4-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) 0.20 2.08 -41.61 2 6 1 73 278.38 6 ↓
Hi High (pH 8-9.5) 0.20 0.86 -9.57 1 6 0 69 277.372 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3,5-dimethyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine N-[[3,5-dimethyl-1-[(5-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) -0.38 1.33 -47.1 2 6 1 73 264.353 5 ↓
Hi High (pH 8-9.5) -0.38 0.11 -12.3 1 6 0 69 263.345 5 ↓

Analogs

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Popular Name: 2-[[5-[(3-methylpyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]thio]acetamide 2-[[5-[(3-methylpyrazol-1-yl)met…

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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) -0.84 -3.01 -17.09 2 7 0 100 253.287 5 ↓

Analogs

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Popular Name: 2-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]-5-methyl-1,3,4-oxadiazole 2-[(4-chloro-3-nitro-pyrazol-1-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) -0.29 1.27 -20.45 0 8 0 103 243.61 3 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 116664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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