UCSF
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Analogs

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Popular Name: N-methyl-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]acetamide N-methyl-2-[3-(4-phenylphenyl)-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) 3.51 9.25 -52.56 2 5 1 60 348.426 4 ↓
Mid Mid (pH 6-8) 3.51 7.08 -14.54 1 5 0 58 347.418 4 ↓

Analogs

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Popular Name: (2S)-2-hydroxy-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-one (2S)-2-hydroxy-1-[3-(4-phenylphe…

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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) 2.95 8.11 -15.02 1 5 0 67 348.402 3 ↓

Analogs

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Popular Name: (2R)-2-hydroxy-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-one (2R)-2-hydroxy-1-[3-(4-phenylphe…

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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) 2.95 8.21 -15.15 1 5 0 67 348.402 3 ↓

Analogs

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Popular Name: 5-(3-fluoropropyl)-3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridine 5-(3-fluoropropyl)-3-(4-phenylph…

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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) 4.47 12.45 -52.59 1 3 1 30 337.418 5 ↓
Mid Mid (pH 6-8) 4.47 10.19 -9.96 0 3 0 29 336.41 5 ↓

Analogs

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Popular Name: 2-oxo-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]-N-propyl-acetamide 2-oxo-2-[3-(4-phenylphenyl)-6,7-…

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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) 3.21 8.93 -9.62 1 6 0 75 389.455 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.76 9.51 -12.21 0 5 0 56 348.402 5 ↓
Mid Mid (pH 6-8) 3.76 11.66 -52.12 1 5 1 57 349.41 5 ↓

Analogs

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Popular Name: 1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propane-1,2-dione 1-[3-(4-phenylphenyl)-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) 2.77 9.65 -9.78 0 5 0 63 346.386 3 ↓

Analogs

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Popular Name: (2S)-2-hydroxy-3-methyl-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]butan-1-on (2S)-2-hydroxy-3-methyl-1-[3-(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) 3.70 9.6 -14.08 1 5 0 67 376.456 4 ↓

Analogs

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Popular Name: (2R)-2-hydroxy-3-methyl-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]butan-1-on (2R)-2-hydroxy-3-methyl-1-[3-(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) 3.70 9.6 -13.77 1 5 0 67 376.456 4 ↓

Analogs

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Popular Name: (2S)-2-amino-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propan-1-one (2S)-2-amino-1-[3-(4-phenylpheny…

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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) 2.43 7.64 -56.59 3 5 1 74 348.426 3 ↓
Mid Mid (pH 6-8) 2.43 7.3 -14.45 2 5 0 72 347.418 3 ↓

Analogs

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Popular Name: (2S)-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanamide (2S)-2-[3-(4-phenylphenyl)-6,7-d…

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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) 3.52 8.14 -49.91 3 5 1 74 348.426 4 ↓
Mid Mid (pH 6-8) 3.52 5.86 -13.13 2 5 0 72 347.418 4 ↓

Analogs

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Popular Name: (2R)-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanamide (2R)-2-[3-(4-phenylphenyl)-6,7-d…

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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) 3.52 8.25 -51.27 3 5 1 74 348.426 4 ↓
Mid Mid (pH 6-8) 3.52 6 -14.34 2 5 0 72 347.418 4 ↓

Analogs

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Popular Name: (2S)-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2S)-2-[3-(4-phenylphenyl)-6,7-d…

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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) 2.02 12.08 -35.3 1 5 0 71 348.402 4 ↓
Mid Mid (pH 6-8) 2.02 10.01 -46.67 0 5 -1 69 347.394 4 ↓

Analogs

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Popular Name: (2R)-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanoic (2R)-2-[3-(4-phenylphenyl)-6,7-d…

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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) 2.02 12.08 -41.31 1 5 0 71 348.402 4 ↓
Mid Mid (pH 6-8) 2.02 9.99 -51.54 0 5 -1 69 347.394 4 ↓

Analogs

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

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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) 2.81 11.15 -52.11 1 5 1 51 362.453 4 ↓
Mid Mid (pH 6-8) 2.81 8.97 -14.55 0 5 0 50 361.445 4 ↓

Analogs

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Popular Name: N-isopropyl-3-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]propanamide N-isopropyl-3-[3-(4-phenylphenyl…

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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) 3.95 11.47 -54.84 2 5 1 60 390.507 6 ↓
Mid Mid (pH 6-8) 3.95 9.23 -14.08 1 5 0 58 389.499 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-methyl-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-isoxazolo[4,5-c]pyridin-5-yl]butan-1-one (2R)-2-amino-3-methyl-1-[3-(4-ph…

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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) 3.21 9.09 -54.36 3 5 1 74 376.48 4 ↓
Hi High (pH 8-9.5) 3.21 8.78 -12.52 2 5 0 72 375.472 4 ↓

Parameters Provided:

ring.id = 521023
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 = 521023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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