UCSF
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Analogs

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Popular Name: 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzofuran-2-yl]-N-methyl-methanamine 1-[3-[(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) 1.28 7.45 -45.36 2 5 1 60 271.344 4 ↓
Lo Low (pH 4.5-6) 1.28 7.88 -91.65 3 5 2 62 272.352 4 ↓

Analogs

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

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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) 1.66 8.61 -37.07 2 5 1 60 285.371 5 ↓
Lo Low (pH 4.5-6) 1.66 9.04 -89.71 3 5 2 62 286.379 5 ↓

Analogs

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Popular Name: [3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzofuran-2-yl]methanamine [3-[(3,5-dimethyl-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) 0.91 5.58 -51.2 3 5 1 72 257.317 3 ↓
Lo Low (pH 4.5-6) 0.91 6.01 -97.42 4 5 2 73 258.325 3 ↓

Analogs

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Popular Name: N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methanamine N-methyl-1-[3-(1,2,4-triazol-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) 1.11 7.99 -46.26 2 5 1 60 243.29 4 ↓

Analogs

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Popular Name: N-[[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methyl]ethanamine N-[[3-(1,2,4-triazol-1-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) 1.48 8.85 -44.79 2 5 1 60 257.317 5 ↓

Analogs

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Popular Name: N-[[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-1-amine N-[[3-(1,2,4-triazol-1-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) 1.98 9.6 -45.6 2 5 1 60 271.344 6 ↓

Analogs

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Popular Name: N-[[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-2-amine N-[[3-(1,2,4-triazol-1-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) 1.78 9.38 -42.88 2 5 1 60 271.344 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-2-amine 2-methyl-N-[[3-(1,2,4-triazol-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) 2.29 9.8 -41.13 2 5 1 60 285.371 5 ↓

Analogs

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Popular Name: 2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methyl]propan-1-amine 2-methyl-N-[[3-(1,2,4-triazol-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) 2.23 10.29 -45.4 2 5 1 60 285.371 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methanamine [3-(1,2,4-triazol-1-ylmethyl)ben…

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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) 0.73 6.01 -55.65 3 5 1 72 229.263 3 ↓

Analogs

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Popular Name: 3-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzofuran-2-carboxylic 3-[(3-nitro-1,2,4-triazol-1-yl)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) 1.40 11.11 -45.58 0 9 -1 130 287.211 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 260128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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