UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(3-fluorophenyl)-5-(6-isopropylpyrimidin-4-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(3-fluorophenyl)-5-(6-isopropy…

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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) 3.64 10.78 -11.94 0 5 0 55 338.386 3 ↓
Mid Mid (pH 6-8) 3.64 11.42 -42.56 1 5 1 56 339.394 3 ↓

Analogs

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Popular Name: 6-(3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)pyrimidin-4-amine 6-(3-phenyl-6,7-dihydro-4H-isoxa…

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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 7.58 -12.04 2 6 0 81 293.33 2 ↓
Lo Low (pH 4.5-6) 1.83 8.05 -42.12 3 6 1 82 294.338 2 ↓
Lo Low (pH 4.5-6) 1.83 7.98 -42.26 3 6 1 82 294.338 2 ↓

Analogs

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Popular Name: 6-[3-(4-chlorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-N,N-dimethyl-pyrimidin-4-amine 6-[3-(4-chlorophenyl)-6,7-dihydr…

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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) 3.12 10.99 -10.27 0 6 0 58 355.829 3 ↓
Lo Low (pH 4.5-6) 3.12 11.38 -38.59 1 6 1 60 356.837 3 ↓
Lo Low (pH 4.5-6) 3.12 11.25 -41.42 1 6 1 60 356.837 3 ↓

Analogs

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Popular Name: 5-(6-ethyl-2-methyl-pyrimidin-4-yl)-3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-(6-ethyl-2-methyl-pyrimidin-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) 3.24 10.62 -40.37 1 5 1 56 339.394 3 ↓
Mid Mid (pH 6-8) 3.24 10.28 -12.15 0 5 0 55 338.386 3 ↓

Analogs

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Popular Name: 3-(4-chlorophenyl)-5-(2,5-dimethylpyrimidin-4-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(4-chlorophenyl)-5-(2,5-dimeth…

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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) 3.20 10.11 -9.44 0 5 0 55 340.814 2 ↓
Mid Mid (pH 6-8) 3.20 10.55 -41.55 1 5 1 56 341.822 2 ↓

Analogs

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Popular Name: 3-(3-fluorophenyl)-5-(6-methoxypyrimidin-4-yl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 3-(3-fluorophenyl)-5-(6-methoxyp…

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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) 2.54 7.38 -11.21 0 6 0 64 326.331 3 ↓

Analogs

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Popular Name: 4-ethyl-6-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-N,N-dimethyl-pyrimidin-2- 4-ethyl-6-[3-(3-fluorophenyl)-6,…

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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) 4.11 13.09 -38.03 1 6 1 60 368.436 4 ↓
Hi High (pH 8-9.5) 4.11 12.82 -12.83 0 6 0 58 367.428 4 ↓

Analogs

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Popular Name: 4-[3-(2-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-6-methyl-pyrimidin-2-amine 4-[3-(2-fluorophenyl)-6,7-dihydr…

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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) 2.36 9.38 -41.53 3 6 1 82 326.355 2 ↓
Hi High (pH 8-9.5) 2.36 9.46 -39.11 3 6 1 82 326.355 2 ↓
Mid Mid (pH 6-8) 2.36 9.02 -14.59 2 6 0 81 325.347 2 ↓

Analogs

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Popular Name: N-isopropyl-6-(3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)pyrimidin-4-amine N-isopropyl-6-(3-phenyl-6,7-dihy…

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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) 2.87 10.06 -10.71 1 6 0 67 335.411 4 ↓
Lo Low (pH 4.5-6) 2.87 10.53 -39.28 2 6 1 68 336.419 4 ↓
Lo Low (pH 4.5-6) 2.87 10.4 -41.04 2 6 1 68 336.419 4 ↓

Analogs

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Popular Name: 5-(2-methylpyrimidin-4-yl)-3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-(2-methylpyrimidin-4-yl)-3-phe…

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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) 2.09 8.81 -10.71 0 5 0 55 292.342 2 ↓
Mid Mid (pH 6-8) 2.09 9.25 -41.15 1 5 1 56 293.35 2 ↓

Analogs

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Popular Name: 5-(2,5-dimethylpyrimidin-4-yl)-3-(3-methoxyphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-(2,5-dimethylpyrimidin-4-yl)-3…

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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) 2.55 8.89 -12.71 0 6 0 64 336.395 3 ↓
Mid Mid (pH 6-8) 2.55 9.33 -45.02 1 6 1 66 337.403 3 ↓

Analogs

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Popular Name: 5-[6-(methoxymethyl)pyrimidin-4-yl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-[6-(methoxymethyl)pyrimidin-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) 2.45 8 -12.22 0 7 0 74 352.394 5 ↓
Lo Low (pH 4.5-6) 2.45 8.45 -43.37 1 7 1 75 353.402 5 ↓

Analogs

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Popular Name: 4-(3-phenyl-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl)pyrimidin-2-amine 4-(3-phenyl-6,7-dihydro-4H-isoxa…

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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) 1.80 8.69 -42.18 3 6 1 82 294.338 2 ↓
Hi High (pH 8-9.5) 1.80 8.19 -12.56 2 6 0 81 293.33 2 ↓
Mid Mid (pH 6-8) 1.80 8.6 -40.33 3 6 1 82 294.338 2 ↓

Analogs

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Popular Name: 6-[3-(3-fluorophenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]pyrimidin-4-amine 6-[3-(3-fluorophenyl)-6,7-dihydr…

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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) 1.97 7.65 -11.83 2 6 0 81 311.32 2 ↓
Lo Low (pH 4.5-6) 1.97 8.05 -39.59 3 6 1 82 312.328 2 ↓
Lo Low (pH 4.5-6) 1.97 8.12 -39.85 3 6 1 82 312.328 2 ↓

Parameters Provided:

ring.id = 526182
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 = 526182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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