UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 5-(chloromethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole 5-(chloromethyl)-3-(2-phenylethy…

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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) 3.25 7.8 -8.61 0 2 0 22 223.703 4 ↓

Analogs

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Popular Name: 5-(chloromethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole 5-(chloromethyl)-3-(2-phenylethy…

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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) 3.25 7.8 -8.62 0 2 0 22 223.703 4 ↓

Analogs

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Popular Name: (5S)-5-(chloromethyl)-3-[(2S)-2-phenylpropyl]-4,5-dihydroisoxazole (5S)-5-(chloromethyl)-3-[(2S)-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) 3.81 8.35 -8.53 0 2 0 22 237.73 4 ↓

Analogs

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Popular Name: (5S)-5-(chloromethyl)-3-[(2R)-2-phenylpropyl]-4,5-dihydroisoxazole (5S)-5-(chloromethyl)-3-[(2R)-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) 3.81 8.34 -8.52 0 2 0 22 237.73 4 ↓

Analogs

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Popular Name: (5R)-5-(chloromethyl)-3-[(2S)-2-phenylpropyl]-4,5-dihydroisoxazole (5R)-5-(chloromethyl)-3-[(2S)-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) 3.81 8.34 -8.53 0 2 0 22 237.73 4 ↓

Analogs

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Popular Name: (5R)-5-(chloromethyl)-3-[(2R)-2-phenylpropyl]-4,5-dihydroisoxazole (5R)-5-(chloromethyl)-3-[(2R)-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) 3.81 8.34 -8.54 0 2 0 22 237.73 4 ↓

Analogs

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Popular Name: [(5S)-3-[(2S)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanamine [(5S)-3-[(2S)-2-phenylpropyl]-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) 2.00 5.1 -45.14 3 3 1 49 219.308 4 ↓
Hi High (pH 8-9.5) 2.00 4.73 -6.71 2 3 0 48 218.3 4 ↓

Analogs

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Popular Name: [(5S)-3-[(2R)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanamine [(5S)-3-[(2R)-2-phenylpropyl]-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) 2.00 5.1 -45.09 3 3 1 49 219.308 4 ↓
Hi High (pH 8-9.5) 2.00 4.73 -6.76 2 3 0 48 218.3 4 ↓

Analogs

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Popular Name: [(5R)-3-[(2S)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanamine [(5R)-3-[(2S)-2-phenylpropyl]-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) 2.00 5.14 -44.83 3 3 1 49 219.308 4 ↓
Hi High (pH 8-9.5) 2.00 4.71 -7.99 2 3 0 48 218.3 4 ↓

Analogs

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Popular Name: [(5R)-3-[(2R)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanamine [(5R)-3-[(2R)-2-phenylpropyl]-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) 2.00 5.13 -44.8 3 3 1 49 219.308 4 ↓
Hi High (pH 8-9.5) 2.00 4.71 -8 2 3 0 48 218.3 4 ↓

Analogs

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Popular Name: [(5S)-3-phenethyl-4,5-dihydroisoxazol-5-yl]methanamine [(5S)-3-phenethyl-4,5-dihydroiso…

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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) 1.45 4.56 -45.14 3 3 1 49 205.281 4 ↓
Hi High (pH 8-9.5) 1.45 4.18 -6.89 2 3 0 48 204.273 4 ↓

Analogs

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Popular Name: [(5R)-3-phenethyl-4,5-dihydroisoxazol-5-yl]methanamine [(5R)-3-phenethyl-4,5-dihydroiso…

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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) 1.45 4.59 -44.81 3 3 1 49 205.281 4 ↓
Hi High (pH 8-9.5) 1.45 4.17 -8.17 2 3 0 48 204.273 4 ↓

Analogs

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Popular Name: [(5S)-3-[(2S)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanol [(5S)-3-[(2S)-2-phenylpropyl]-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) 2.57 4.42 -10.36 1 3 0 42 219.284 4 ↓

Analogs

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Popular Name: [(5S)-3-[(2R)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanol [(5S)-3-[(2R)-2-phenylpropyl]-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) 2.57 4.41 -10.42 1 3 0 42 219.284 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-[(2S)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanol [(5R)-3-[(2S)-2-phenylpropyl]-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) 2.57 4.41 -10.46 1 3 0 42 219.284 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-[(2R)-2-phenylpropyl]-4,5-dihydroisoxazol-5-yl]methanol [(5R)-3-[(2R)-2-phenylpropyl]-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) 2.57 4.41 -10.38 1 3 0 42 219.284 4 ↓

Parameters Provided:

ring.id = 507526
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 = 507526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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