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Analogs

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Popular Name: 7-methyl-2-[[methyl(3-thienylmethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one 7-methyl-2-[[methyl(3-thienylmet…

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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) 2.48 7.46 -34.67 1 4 1 39 300.407 4 ↓
Mid Mid (pH 6-8) 2.48 7.06 -12.45 0 4 0 38 299.399 4 ↓

Analogs

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Popular Name: 2-[(3-thienylmethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one 2-[(3-thienylmethylamino)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) 1.84 7 -49.21 2 4 1 51 272.353 4 ↓
Mid Mid (pH 6-8) 1.84 5.61 -12.82 1 4 0 46 271.345 4 ↓
Mid Mid (pH 6-8) 1.84 6.01 -35.23 2 4 1 48 272.353 4 ↓

Analogs

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Popular Name: 2-[[methyl(3-thienylmethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one 2-[[methyl(3-thienylmethyl)amino…

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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) 2.08 6.82 -35.61 1 4 1 39 286.38 4 ↓
Mid Mid (pH 6-8) 2.08 6.42 -13.05 0 4 0 38 285.372 4 ↓
Mid Mid (pH 6-8) 2.08 8.79 -44.84 1 4 1 39 286.38 4 ↓

Analogs

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Popular Name: 2-[[[(1S)-1-(3-thienyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one 2-[[[(1S)-1-(3-thienyl)ethyl]ami…

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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) 2.40 7.63 -46.25 2 4 1 51 286.38 4 ↓
Hi High (pH 8-9.5) 2.40 6.44 -12.39 1 4 0 46 285.372 4 ↓
Lo Low (pH 4.5-6) 2.40 6.89 -36.09 2 4 1 48 286.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-1-(3-thienyl)ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one 2-[[[(1R)-1-(3-thienyl)ethyl]ami…

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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) 2.40 7.62 -46.61 2 4 1 51 286.38 4 ↓
Hi High (pH 8-9.5) 2.40 6.5 -13.3 1 4 0 46 285.372 4 ↓
Lo Low (pH 4.5-6) 2.40 6.94 -38.83 2 4 1 48 286.38 4 ↓

Parameters Provided:

ring.id = 159102
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 = 159102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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