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Analogs

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Popular Name: (1R,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentanecarbonitrile (1R,2R)-2-([1,2,4]triazolo[4,3-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) 2.73 8.86 -14.73 0 4 0 54 244.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentanecarbonitrile (1R,2S)-2-([1,2,4]triazolo[4,3-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) 2.73 9.06 -15.96 0 4 0 54 244.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentanecarbonitrile (1S,2R)-2-([1,2,4]triazolo[4,3-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) 2.73 9.06 -15.97 0 4 0 54 244.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentanecarbonitrile (1S,2S)-2-([1,2,4]triazolo[4,3-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) 2.73 8.94 -14.84 0 4 0 54 244.323 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentyl]methanamine [(1R,2R)-2-([1,2,4]triazolo[4,3-…

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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) 1.75 6.57 -58.67 3 4 1 58 249.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentyl]methanamine [(1R,2S)-2-([1,2,4]triazolo[4,3-…

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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) 1.75 6.68 -56.34 3 4 1 58 249.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentyl]methanamine [(1S,2R)-2-([1,2,4]triazolo[4,3-…

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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) 1.75 6.8 -56.43 3 4 1 58 249.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)cyclopentyl]methanamine [(1S,2S)-2-([1,2,4]triazolo[4,3-…

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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) 1.75 6.57 -58.66 3 4 1 58 249.363 3 ↓

Parameters Provided:

ring.id = 214177
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 = 214177 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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