UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48279667
48279667
2659151
2659151
3538728
3538728

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Popular Name: 7-[(4-amino-1-piperidyl)methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-1-piperidyl)methyl]t…

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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 4.89 -42.77 3 5 1 65 265.362 2 ↓
Lo Low (pH 4.5-6) 0.10 5.22 -115.33 4 5 2 66 266.37 2 ↓

Analogs

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Popular Name: 7-[(4-amino-1-piperidyl)methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-1-piperidyl)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) 0.32 5.49 -41.75 3 5 1 65 279.389 2 ↓
Lo Low (pH 4.5-6) 0.32 5.81 -114.2 4 5 2 66 280.397 2 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3R)-1-[(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) 0.76 4.75 -57.57 2 7 1 85 357.481 5 ↓
Hi High (pH 8-9.5) 0.76 2.36 -45.04 2 7 1 85 357.481 5 ↓
Hi High (pH 8-9.5) 0.76 2.47 -19.95 1 7 0 84 356.473 5 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]-3-piperidyl]methyl]methanesulfonamide N-[[(3S)-1-[(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) 0.76 4.15 -56.15 2 7 1 85 357.481 5 ↓
Hi High (pH 8-9.5) 0.76 1.89 -20.42 1 7 0 84 356.473 5 ↓
Hi High (pH 8-9.5) 0.76 2.29 -42.81 2 7 1 85 357.481 5 ↓

Analogs

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Popular Name: 4-methyl-1-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic 4-methyl-1-[(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) 1.09 8.21 -66.82 1 6 0 79 307.375 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic (3S)-3-methyl-1-[(5-oxothiazolo[…

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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) 1.09 8.39 -52.63 1 6 0 79 307.375 3 ↓
Hi High (pH 8-9.5) 1.09 6.51 -52.22 0 6 -1 78 306.367 3 ↓
Hi High (pH 8-9.5) 1.09 6.9 -62.07 1 6 0 79 307.375 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic (3R)-3-methyl-1-[(5-oxothiazolo[…

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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) 1.09 8.95 -52.5 1 6 0 79 307.375 3 ↓
Hi High (pH 8-9.5) 1.09 7.04 -52.64 0 6 -1 78 306.367 3 ↓
Hi High (pH 8-9.5) 1.09 6.94 -64.33 1 6 0 79 307.375 3 ↓

Analogs

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Popular Name: N-methyl-N-[1-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-piperidyl]ethanesulfonamide N-methyl-N-[1-[(3-methyl-5-oxo-t…

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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) 1.22 4.83 -43.26 1 7 1 76 385.535 5 ↓
Hi High (pH 8-9.5) 1.22 4.86 -16.73 0 7 0 75 384.527 5 ↓

Analogs

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Popular Name: N-ethyl-N-[1-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(3-methyl-5-oxo-th…

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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) 1.22 4.64 -43.92 1 7 1 76 385.535 5 ↓
Hi High (pH 8-9.5) 1.22 4.68 -16.89 0 7 0 75 384.527 5 ↓

Analogs

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Popular Name: 7-[(4-hydroxy-1-piperidyl)methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(4-hydroxy-1-piperidyl)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) -0.14 2.31 -34.9 2 5 1 59 266.346 2 ↓
Hi High (pH 8-9.5) -0.14 4.62 -45.18 2 5 1 59 266.346 2 ↓
Hi High (pH 8-9.5) -0.14 2.34 -12.45 1 5 0 58 265.338 2 ↓

Analogs

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Popular Name: 7-[[(3S)-3-(hydroxymethyl)-1-piperidyl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(3S)-3-(hydroxymethyl)-1-pip…

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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) 0.97 4.66 -44.55 2 5 1 59 280.373 3 ↓
Hi High (pH 8-9.5) 0.97 2.8 -35.05 2 5 1 59 280.373 3 ↓
Hi High (pH 8-9.5) 0.97 2.4 -12.55 1 5 0 58 279.365 3 ↓

Analogs

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Popular Name: 7-[[(3R)-3-(hydroxymethyl)-1-piperidyl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(3R)-3-(hydroxymethyl)-1-pip…

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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) 0.97 5.25 -44.82 2 5 1 59 280.373 3 ↓
Hi High (pH 8-9.5) 0.97 2.97 -12.42 1 5 0 58 279.365 3 ↓
Hi High (pH 8-9.5) 0.97 2.93 -34.97 2 5 1 59 280.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(3S)-3-(hydroxymethyl)-1-piperidyl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[(3S)-3-(hydroxymethyl)-1-pip…

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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) 1.19 5.25 -43.47 2 5 1 59 294.4 3 ↓
Hi High (pH 8-9.5) 1.19 3.4 -33.76 2 5 1 59 294.4 3 ↓
Hi High (pH 8-9.5) 1.19 3 -11.63 1 5 0 58 293.392 3 ↓

Analogs

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Popular Name: 7-[[(3R)-3-(hydroxymethyl)-1-piperidyl]methyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[[(3R)-3-(hydroxymethyl)-1-pip…

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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) 1.19 5.84 -43.68 2 5 1 59 294.4 3 ↓
Hi High (pH 8-9.5) 1.19 3.58 -11.49 1 5 0 58 293.392 3 ↓
Hi High (pH 8-9.5) 1.19 3.52 -33.71 2 5 1 59 294.4 3 ↓

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) 1.47 6.27 -37.8 1 6 1 65 308.383 4 ↓
Hi High (pH 8-9.5) 1.47 6.3 -14.5 0 6 0 64 307.375 4 ↓

Analogs

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

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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) 0.34 2.31 -39.44 3 6 1 82 293.372 3 ↓
Hi High (pH 8-9.5) 0.34 2.34 -17.68 2 6 0 81 292.364 3 ↓

Analogs

9219379
9219379

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

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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 7.19 -102.25 4 5 2 66 308.451 4 ↓
Hi High (pH 8-9.5) 1.08 4.86 -84.6 4 5 2 67 308.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.86 6.59 -103.3 4 5 2 66 294.424 4 ↓
Hi High (pH 8-9.5) 0.86 4.3 -52.03 3 5 1 65 293.416 4 ↓

Analogs

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Popular Name: 7-[[4-[2-(methylamino)ethyl]-1-piperidyl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[4-[2-(methylamino)ethyl]-1-p…

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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) 1.84 7.88 -99.09 3 5 2 55 308.451 5 ↓
Hi High (pH 8-9.5) 1.84 5.61 -47.73 2 5 1 54 307.443 5 ↓

Analogs

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Popular Name: 7-[[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(2S)-2-[2-(methylamino)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) 1.78 6.03 -48.37 2 5 1 54 307.443 5 ↓
Mid Mid (pH 6-8) 1.78 5.85 -93.98 3 5 2 55 308.451 5 ↓
Lo Low (pH 4.5-6) 1.78 7.69 -111.93 3 5 2 55 308.451 5 ↓

Analogs

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Popular Name: 7-[[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[(2R)-2-[2-(methylamino)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) 1.78 6.09 -49 2 5 1 54 307.443 5 ↓
Mid Mid (pH 6-8) 1.78 6.01 -104.32 3 5 2 55 308.451 5 ↓
Lo Low (pH 4.5-6) 1.78 8.29 -112.08 3 5 2 55 308.451 5 ↓

Parameters Provided:

ring.id = 110588
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 = 110588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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