UCSF
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Analogs

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Popular Name: 6-[[[1-(4-fluorophenyl)-1-methyl-ethyl]amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[[1-(4-fluorophenyl)-1-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) 2.62 6.84 -45.32 2 6 1 78 331.371 4 ↓
Hi High (pH 8-9.5) 2.62 6.29 -16.58 1 6 0 73 330.363 4 ↓

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) 1.54 7.63 -41.34 1 8 1 92 343.363 6 ↓
Mid Mid (pH 6-8) 1.54 5.13 -9.41 0 8 0 90 342.355 6 ↓

Analogs

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Popular Name: 6-[[(2-ethoxyphenyl)methyl-methyl-amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[(2-ethoxyphenyl)methyl-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) 2.08 8.26 -39.43 1 7 1 75 343.407 6 ↓
Mid Mid (pH 6-8) 2.08 5.76 -17.44 0 7 0 73 342.399 6 ↓

Analogs

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Popular Name: 6-[[(2,6-difluorophenyl)methyl-ethyl-amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[(2,6-difluorophenyl)methyl-e…

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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) 2.30 8.31 -34.34 1 6 1 65 349.361 5 ↓
Mid Mid (pH 6-8) 2.30 6.23 -17.21 0 6 0 64 348.353 5 ↓

Analogs

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Popular Name: 6-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[ethyl-[(3-fluorophenyl)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) 2.21 8.43 -42.08 1 6 1 65 331.371 5 ↓
Mid Mid (pH 6-8) 2.21 6.29 -16.53 0 6 0 64 330.363 5 ↓

Analogs

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Popular Name: 6-[[ethyl(m-tolylmethyl)amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[ethyl(m-tolylmethyl)amino]me…

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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) 2.49 9.03 -38.69 1 6 1 65 327.408 5 ↓
Hi High (pH 8-9.5) 2.49 6.9 -16.19 0 6 0 64 326.4 5 ↓

Analogs

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Popular Name: 3,4-dimethyl-6-[[methyl(o-tolylmethyl)amino]methyl]isoxazolo[3,4-d]pyridazin-7-one 3,4-dimethyl-6-[[methyl(o-tolylm…

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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 8.38 -41.73 1 6 1 65 313.381 4 ↓
Mid Mid (pH 6-8) 2.09 6 -15.62 0 6 0 64 312.373 4 ↓

Analogs

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Popular Name: 6-[[benzyl(propyl)amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[benzyl(propyl)amino]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) 2.57 9.11 -38.04 1 6 1 65 327.408 6 ↓
Hi High (pH 8-9.5) 2.57 6.81 -15.49 0 6 0 64 326.4 6 ↓

Analogs

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Popular Name: 6-[[(4-ethoxyphenyl)methyl-methyl-amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[(4-ethoxyphenyl)methyl-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) 2.12 8.14 -45.76 1 7 1 75 343.407 6 ↓
Hi High (pH 8-9.5) 2.12 5.66 -17.27 0 7 0 73 342.399 6 ↓

Analogs

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Popular Name: 6-[[(3-chlorophenyl)methyl-ethyl-amino]methyl]-3,4-dimethyl-isoxazolo[3,4-d]pyridazin-7-one 6-[[(3-chlorophenyl)methyl-ethyl…

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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) 2.72 8.88 -41.23 1 6 1 65 347.826 5 ↓
Mid Mid (pH 6-8) 2.72 6.75 -15.99 0 6 0 64 346.818 5 ↓

Parameters Provided:

ring.id = 167420
filter.purchasability = annotated
page.format = targets
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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 = 167420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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