UCSF
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Analogs

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Popular Name: 1-[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]-N-methyl-methanamine 1-[1-[2-(3,5-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) -1.03 3.85 -51.85 2 7 1 78 236.303 5 ↓
Hi High (pH 8-9.5) -1.03 2.4 -15.82 1 7 0 73 235.295 5 ↓
Lo Low (pH 4.5-6) -1.03 4.28 -91.73 3 7 2 79 237.311 5 ↓

Analogs

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Popular Name: N-[[1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-(3,5-dimethyl-1,2,4-tri…

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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) -0.65 4.7 -46.66 2 7 1 78 250.33 6 ↓
Hi High (pH 8-9.5) -0.65 3.32 -10.67 1 7 0 73 249.322 6 ↓
Lo Low (pH 4.5-6) -0.65 5.13 -85.02 3 7 2 79 251.338 6 ↓

Analogs

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

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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) -0.15 5.46 -47.45 2 7 1 78 264.357 7 ↓
Lo Low (pH 4.5-6) -0.15 5.88 -86.19 3 7 2 79 265.365 7 ↓

Analogs

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

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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) -0.35 5.23 -50.09 2 7 1 78 264.357 6 ↓
Hi High (pH 8-9.5) -0.35 4.02 -15.56 1 7 0 73 263.349 6 ↓
Lo Low (pH 4.5-6) -0.35 5.66 -90.89 3 7 2 79 265.365 6 ↓

Analogs

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

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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) 0.16 5.65 -47.93 2 7 1 78 278.384 6 ↓
Hi High (pH 8-9.5) 0.16 4.42 -15.31 1 7 0 73 277.376 6 ↓
Lo Low (pH 4.5-6) 0.16 6.08 -88.93 3 7 2 79 279.392 6 ↓

Analogs

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

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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 6.16 -52.38 2 7 1 78 278.384 7 ↓
Lo Low (pH 4.5-6) 0.10 6.59 -93.34 3 7 2 79 279.392 7 ↓

Analogs

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Popular Name: [1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine [1-[2-(3,5-dimethyl-1,2,4-triazo…

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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) -1.40 1.98 -56.93 3 7 1 89 222.276 4 ↓
Hi High (pH 8-9.5) -1.40 1.58 -14.42 2 7 0 87 221.268 4 ↓
Lo Low (pH 4.5-6) -1.40 2.41 -96.5 4 7 2 90 223.284 4 ↓

Analogs

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Popular Name: N-methyl-1-[1-[2-(1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine N-methyl-1-[1-[2-(1,2,4-triazol-…

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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) -1.20 4.17 -48.89 2 7 1 78 208.249 5 ↓
Hi High (pH 8-9.5) -1.20 2.72 -12.36 1 7 0 73 207.241 5 ↓

Analogs

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

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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) -0.83 5.03 -48.24 2 7 1 78 222.276 6 ↓
Hi High (pH 8-9.5) -0.83 3.65 -12.18 1 7 0 73 221.268 6 ↓

Analogs

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

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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) -0.32 5.78 -49.07 2 7 1 78 236.303 7 ↓

Analogs

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

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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 5.55 -46.29 2 7 1 78 236.303 6 ↓
Hi High (pH 8-9.5) -0.53 4.34 -11.9 1 7 0 73 235.295 6 ↓

Analogs

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

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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) -0.02 5.98 -44.95 2 7 1 78 250.33 6 ↓
Hi High (pH 8-9.5) -0.02 4.74 -11.82 1 7 0 73 249.322 6 ↓

Analogs

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

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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) -0.08 6.48 -48.99 2 7 1 78 250.33 7 ↓

Analogs

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Popular Name: [1-[2-(1,2,4-triazol-1-yl)ethyl]triazol-4-yl]methanamine [1-[2-(1,2,4-triazol-1-yl)ethyl]…

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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) -1.58 2.3 -54.07 3 7 1 89 194.222 4 ↓
Hi High (pH 8-9.5) -1.58 1.9 -12.66 2 7 0 87 193.214 4 ↓

Analogs

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Popular Name: 1-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]triazole-4-carboxylic 1-[2-(3-nitro-1,2,4-triazol-1-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) -0.91 7.05 -55.5 0 11 -1 147 252.17 5 ↓

Parameters Provided:

ring.id = 260149
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 = 260149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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