UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-methyl-4-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide N-methyl-4-[(5-oxothiazolo[3,2-a…

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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) 0.92 3.27 -44.09 2 7 1 71 308.387 2 ↓
Hi High (pH 8-9.5) 0.92 3.46 -16.95 1 7 0 70 307.379 2 ↓
Mid Mid (pH 6-8) 0.92 5.56 -123.18 3 7 2 72 309.395 2 ↓

Analogs

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Popular Name: N-isopentyl-4-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazine-1-carboxamide N-isopentyl-4-[(5-oxothiazolo[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) 2.58 6.16 -43.5 2 7 1 71 364.495 5 ↓
Hi High (pH 8-9.5) 2.58 6.35 -16.09 1 7 0 70 363.487 5 ↓
Mid Mid (pH 6-8) 2.58 8.45 -123.3 3 7 2 72 365.503 5 ↓

Analogs

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Popular Name: 7-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[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) 1.51 4.71 -34.74 1 5 1 42 329.396 4 ↓
Hi High (pH 8-9.5) 1.51 4.31 -12.73 0 5 0 41 328.388 4 ↓
Lo Low (pH 4.5-6) 1.51 6.83 -89.16 2 5 2 43 330.404 4 ↓

Analogs

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Popular Name: 7-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(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) 0.79 4.09 -94.09 3 5 2 55 280.397 2 ↓
Hi High (pH 8-9.5) 0.79 3.83 -44.6 2 5 1 54 279.389 2 ↓

Analogs

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Popular Name: 7-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(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) 0.79 4.48 -92.51 3 5 2 55 280.397 2 ↓
Hi High (pH 8-9.5) 0.79 4.25 -47.11 2 5 1 54 279.389 2 ↓

Analogs

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Popular Name: 7-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(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) 0.79 4.13 -89.91 3 5 2 55 280.397 2 ↓
Hi High (pH 8-9.5) 0.79 3.73 -46.63 2 5 1 54 279.389 2 ↓

Analogs

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Popular Name: 7-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[(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) 1.01 4.76 -92.68 3 5 2 55 294.424 2 ↓
Hi High (pH 8-9.5) 1.01 4.48 -43.28 2 5 1 54 293.416 2 ↓

Analogs

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Popular Name: 7-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[(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) 1.01 5.05 -91.42 3 5 2 55 294.424 2 ↓
Hi High (pH 8-9.5) 1.01 4.87 -45.6 2 5 1 54 293.416 2 ↓

Analogs

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Popular Name: 7-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[(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) 1.01 4.72 -88.84 3 5 2 55 294.424 2 ↓
Hi High (pH 8-9.5) 1.01 4.32 -45.46 2 5 1 54 293.416 2 ↓

Analogs

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Popular Name: 3-methyl-7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]thiazolo[3,2-a]pyrimidin-5-one 3-methyl-7-[[4-(2-methylpropanoy…

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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) 1.39 6.26 -41.71 1 6 1 59 335.453 3 ↓
Hi High (pH 8-9.5) 1.39 5.8 -14.05 0 6 0 58 334.445 3 ↓

Analogs

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Popular Name: 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[4-(2-hydroxyethyl)piperazin-…

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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) 0.09 0.42 -35.53 2 6 1 62 295.388 4 ↓
Hi High (pH 8-9.5) 0.09 0.01 -12.84 1 6 0 61 294.38 4 ↓
Mid Mid (pH 6-8) 0.09 2.76 -87.19 3 6 2 64 296.396 4 ↓

Analogs

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Popular Name: 7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[4-(2-hydroxyethyl)piperazin-…

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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) 0.31 1.02 -34.23 2 6 1 62 309.415 4 ↓
Hi High (pH 8-9.5) 0.31 0.62 -11.88 1 6 0 61 308.407 4 ↓
Mid Mid (pH 6-8) 0.31 3.35 -86.14 3 6 2 64 310.423 4 ↓

Analogs

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Popular Name: 7-[[4-(2-ethoxyethyl)piperazin-1-yl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[4-(2-ethoxyethyl)piperazin-1…

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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) 1.30 6.84 -87.08 2 6 2 53 338.477 6 ↓
Hi High (pH 8-9.5) 1.30 4.59 -10.79 0 6 0 50 336.461 6 ↓
Mid Mid (pH 6-8) 1.30 4.55 -33.46 1 6 1 51 337.469 6 ↓

Parameters Provided:

ring.id = 67049
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 = 67049 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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