UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-methyl-3-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]isoxazole 5-methyl-3-[[4-[3-(2,2,2-trifluo…

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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) 1.76 5.48 -46.25 1 5 1 43 322.351 8 ↓
Mid Mid (pH 6-8) 1.76 5.49 -41.3 1 5 1 43 322.351 8 ↓
Mid Mid (pH 6-8) 1.76 3.22 -9.99 0 5 0 42 321.343 8 ↓

Analogs

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Popular Name: 1-[(5-isopropylisoxazol-3-yl)methyl]piperazine 1-[(5-isopropylisoxazol-3-yl)met…

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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) 1.04 2.93 -41.4 2 4 1 46 210.301 3 ↓
Hi High (pH 8-9.5) 1.04 1.58 -6.34 1 4 0 41 209.293 3 ↓

Analogs

44724511
44724511

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Popular Name: 3-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methyl-isoxazole 3-[[4-(2,2-difluoroethyl)piperaz…

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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) 1.15 2.35 -9.19 0 4 0 33 245.273 4 ↓
Mid Mid (pH 6-8) 1.15 4.62 -39 1 4 1 34 246.281 4 ↓

Analogs

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Popular Name: N-isopropyl-N-methyl-4-[(5-methylisoxazol-3-yl)methyl]piperazine-1-sulfonamide N-isopropyl-N-methyl-4-[(5-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) 0.63 2.03 -11.87 0 7 0 70 316.427 5 ↓
Lo Low (pH 4.5-6) 0.63 4.25 -47.35 1 7 1 71 317.435 5 ↓

Analogs

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Popular Name: 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-methyl-isoxazole 3-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 0.64 2.18 -39.99 2 4 1 46 210.301 2 ↓
Hi High (pH 8-9.5) 0.64 0.85 -6.82 1 4 0 41 209.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-5-methyl-isoxazole 3-[[(2S,6S)-2,6-dimethylpiperazi…

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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) 0.64 2.51 -41.58 2 4 1 46 210.301 2 ↓
Hi High (pH 8-9.5) 0.64 1.34 -6.27 1 4 0 41 209.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-methyl-isoxazole 3-[[(2R,6R)-2,6-dimethylpiperazi…

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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) 0.64 2.36 -43.78 2 4 1 46 210.301 2 ↓
Hi High (pH 8-9.5) 0.64 1.17 -6.64 1 4 0 41 209.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]methyl]-5-methyl-isoxazole 3-[[(3R)-4-(2-methoxyethyl)-3-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) 0.89 4.2 -36.51 1 5 1 43 254.354 5 ↓
Mid Mid (pH 6-8) 0.89 2.03 -8.07 0 5 0 42 253.346 5 ↓
Mid Mid (pH 6-8) 0.89 4.29 -36.59 1 5 1 43 254.354 5 ↓

Parameters Provided:

ring.id = 23915
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 = 23915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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