UCSF
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Analogs

48784074
48784074
48784075
48784075

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Popular Name: (4S)-2,6,6-trimethyl-N-(3-pyridylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(3-pyridy…

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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) 1.82 7.9 -44.73 2 3 1 43 271.384 3 ↓

Analogs

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Popular Name: (4R)-2,6,6-trimethyl-N-(3-pyridylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(3-pyridy…

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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) 1.82 7.9 -44.57 2 3 1 43 271.384 3 ↓

Analogs

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Popular Name: (4R)-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(2,4,6-trimethyl-…

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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) 2.47 8.55 -38.87 2 3 1 43 285.411 3 ↓
Mid Mid (pH 6-8) 2.47 8.93 -95.03 3 3 2 44 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(2,4,6-trimethyl-…

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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) 2.47 8.26 -39.39 2 3 1 43 285.411 3 ↓
Mid Mid (pH 6-8) 2.47 8.65 -91.77 3 3 2 44 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(2,4,6-trimethyl-…

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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) 2.47 8.33 -37.76 2 3 1 43 285.411 3 ↓
Mid Mid (pH 6-8) 2.47 8.71 -94.08 3 3 2 44 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2,4,6-trimethyl-3-pyridyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(2,4,6-trimethyl-…

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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) 2.47 8.54 -40.02 2 3 1 43 285.411 3 ↓
Mid Mid (pH 6-8) 2.47 8.92 -93.91 3 3 2 44 286.419 3 ↓

Parameters Provided:

ring.id = 151038
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 = 151038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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