UCSF
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Analogs

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Popular Name: 7-[(4-amino-1-piperidyl)methyl]-2-ethyl-[1,3,4]thiadiazolo[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) 0.04 2.78 -55.25 3 6 1 78 294.404 3 ↓
Mid Mid (pH 6-8) 0.05 4.75 -48.15 3 6 1 78 294.404 3 ↓
Lo Low (pH 4.5-6) 0.04 2.76 -94.55 4 6 2 79 295.412 3 ↓

Analogs

41108660
41108660
44513785
44513785

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Popular Name: 7-[(4-amino-1-piperidyl)methyl]-[1,3,4]thiadiazolo[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) -0.24 1.23 -56.53 3 6 1 78 266.35 2 ↓
Mid Mid (pH 6-8) -0.24 3.2 -49.4 3 6 1 78 266.35 2 ↓
Lo Low (pH 4.5-6) -0.24 1.2 -96.94 4 6 2 79 267.358 2 ↓

Analogs

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Popular Name: 4-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-4-carboxylic 4-methyl-1-[(5-oxo-[1,3,4]thiadi…

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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 7.09 -73.02 1 7 0 92 308.363 3 ↓

Analogs

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Popular Name: (3S)-3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic (3S)-3-methyl-1-[(5-oxo-[1,3,4]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) 0.76 6.7 -58.61 1 7 0 92 308.363 3 ↓
Hi High (pH 8-9.5) 0.76 4.81 -56.55 0 7 -1 91 307.355 3 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-3-carboxylic (3R)-3-methyl-1-[(5-oxo-[1,3,4]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) 0.76 7.26 -58.52 1 7 0 92 308.363 3 ↓
Hi High (pH 8-9.5) 0.76 5.35 -57.12 0 7 -1 91 307.355 3 ↓

Analogs

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Popular Name: 7-[[4-(2-aminoethyl)-1-piperidyl]methyl]-[1,3,4]thiadiazolo[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) 0.52 4.9 -110.1 4 6 2 79 295.412 4 ↓
Hi High (pH 8-9.5) 0.52 2.61 -57.38 3 6 1 78 294.404 4 ↓

Analogs

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Popular Name: 7-[[4-[2-(methylamino)ethyl]-1-piperidyl]methyl]-[1,3,4]thiadiazolo[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) 1.50 6.19 -105.75 3 6 2 68 309.439 5 ↓
Hi High (pH 8-9.5) 1.50 3.91 -53 2 6 1 67 308.431 5 ↓

Analogs

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Popular Name: 7-[[(2S)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]-[1,3,4]thiadiazolo[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) 1.44 4.34 -54.34 2 6 1 67 308.431 5 ↓
Mid Mid (pH 6-8) 1.44 6 -119.01 3 6 2 68 309.439 5 ↓

Analogs

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Popular Name: 7-[[(2R)-2-[2-(methylamino)ethyl]-1-piperidyl]methyl]-[1,3,4]thiadiazolo[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) 1.44 4.4 -54.78 2 6 1 67 308.431 5 ↓
Mid Mid (pH 6-8) 1.44 6.6 -119.04 3 6 2 68 309.439 5 ↓

Parameters Provided:

ring.id = 110046
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 = 110046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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