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Analogs

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Popular Name: 7-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1S)-2-imidazol-1-yl-1-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) 0.87 8.8 -10.41 2 6 0 75 270.34 3 ↓
Mid Mid (pH 6-8) 0.87 9.31 -36.75 3 6 1 76 271.348 3 ↓

Analogs

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Popular Name: 7-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-5,6-dimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1R)-2-imidazol-1-yl-1-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) 0.87 9.08 -10.38 2 6 0 75 270.34 3 ↓
Mid Mid (pH 6-8) 0.87 9.59 -38.8 3 6 1 76 271.348 3 ↓

Analogs

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Popular Name: 7-[(1S)-2-imidazol-1-yl-1-methyl-ethyl]-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1S)-2-imidazol-1-yl-1-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) 0.96 8.75 -10.79 2 6 0 75 284.367 3 ↓
Mid Mid (pH 6-8) 0.96 9.27 -37.28 3 6 1 76 285.375 3 ↓
Lo Low (pH 4.5-6) 0.96 9.68 -83.16 4 6 2 77 286.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(1R)-2-imidazol-1-yl-1-methyl-ethyl]-2,5,6-trimethyl-pyrrolo[2,3-d]pyrimidin-4-amine 7-[(1R)-2-imidazol-1-yl-1-methyl…

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Activity (Go SEA)

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) 0.96 9.04 -10.81 2 6 0 75 284.367 3 ↓
Mid Mid (pH 6-8) 0.96 9.55 -39.29 3 6 1 76 285.375 3 ↓
Lo Low (pH 4.5-6) 0.96 9.91 -81.47 4 6 2 77 286.383 3 ↓

Parameters Provided:

ring.id = 544917
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 = 544917 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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