UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44513462
44513462

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Popular Name: 2-[2-(4-amino-1-piperidyl)acetyl]-5-methyl-isoxazol-3-one 2-[2-(4-amino-1-piperidyl)acetyl…

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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) -0.67 3.58 -47.26 3 6 1 83 240.283 2 ↓
Hi High (pH 8-9.5) -0.67 1.74 -55.15 3 6 1 83 240.283 2 ↓
Lo Low (pH 4.5-6) -0.67 3.91 -117.12 4 6 2 84 241.291 2 ↓

Analogs

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Popular Name: 2-[2-[4-(2-aminoethyl)-1-piperidyl]acetyl]-5-methyl-isoxazol-3-one 2-[2-[4-(2-aminoethyl)-1-piperid…

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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) 0.10 5.28 -106.9 4 6 2 84 269.345 4 ↓
Mid Mid (pH 6-8) 0.10 3.12 -57.64 3 6 1 83 268.337 4 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[4-[2-(methylamino)ethyl]-1-piperidyl]acetyl]isoxazol-3-one 5-methyl-2-[2-[4-[2-(methylamino…

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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) 1.08 7.16 -102.85 3 6 2 73 283.372 5 ↓
Mid Mid (pH 6-8) 1.08 5 -52.95 2 6 1 72 282.364 5 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]acetyl]isoxazol-3-one 5-methyl-2-[2-[(2R)-2-[2-(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) 1.02 4.97 -59.57 2 6 1 72 282.364 5 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]acetyl]isoxazol-3-one 5-methyl-2-[2-[(2S)-2-[2-(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) 1.02 5.43 -53.55 2 6 1 72 282.364 5 ↓

Parameters Provided:

ring.id = 110430
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 = 110430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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