UCSF
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Analogs

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Popular Name: (4R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(3,5-dimethyl-1H-pyrazol…

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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 5.47 -43.61 3 4 1 58 246.334 3 ↓
Hi High (pH 8-9.5) 0.70 4.01 -7.02 2 4 0 54 245.326 3 ↓

Analogs

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Popular Name: (4S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(3,5-dimethyl-1H-pyrazol…

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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 5.47 -43.46 3 4 1 58 246.334 3 ↓
Hi High (pH 8-9.5) 0.70 4.02 -8.24 2 4 0 54 245.326 3 ↓

Analogs

42954696
42954696
42954699
42954699

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Popular Name: (4S)-2,6,6-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-[(1-methy…

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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) 1.43 7.49 -43.86 2 4 1 48 274.388 3 ↓

Analogs

42954696
42954696
42954699
42954699

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-[(1-methy…

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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) 1.43 7.49 -44.06 2 4 1 48 274.388 3 ↓

Analogs

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Popular Name: (4S)-N-[(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-ami (4S)-N-[(5-methoxy-1,3-dimethyl-…

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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) 1.83 6.74 -40.73 2 5 1 57 318.441 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(5-methoxy-1,3-dimethyl-pyrazol-4-yl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-ami (4R)-N-[(5-methoxy-1,3-dimethyl-…

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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) 1.83 6.78 -40.62 2 5 1 57 318.441 4 ↓

Analogs

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Popular Name: (4R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1-tert-butylpyrazol-4-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) 1.51 7.77 -42.62 2 4 1 48 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1-tert-butylpyrazol-4-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) 1.51 7.77 -42.39 2 4 1 48 274.388 4 ↓

Analogs

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Popular Name: (4R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(3-isopropyl-1-methyl-py…

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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) 1.60 7.6 -44.2 2 4 1 48 274.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(3-isopropyl-1-methyl-py…

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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) 1.60 7.59 -44.33 2 4 1 48 274.388 4 ↓

Parameters Provided:

ring.id = 114008
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 = 114008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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