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Analogs

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Popular Name: N-[(5-bromo-3-thienyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine N-[(5-bromo-3-thienyl)methyl]-1-…

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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) 2.35 8.26 -57.32 2 4 1 47 324.227 4 ↓
Mid Mid (pH 6-8) 2.35 6.91 -14.22 1 4 0 42 323.219 4 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

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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) 2.98 9.85 -44.96 2 4 1 47 301.439 4 ↓
Hi High (pH 8-9.5) 2.98 9.32 -13.31 1 4 0 42 300.431 4 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

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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) 2.98 10.11 -44.62 2 4 1 47 301.439 4 ↓
Hi High (pH 8-9.5) 2.98 9.15 -14.72 1 4 0 42 300.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethyl-3-thienyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2,5-dimethyl-3-thienyl)-…

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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) 2.98 10.08 -44.57 2 4 1 47 301.439 4 ↓
Hi High (pH 8-9.5) 2.98 9.12 -14.67 1 4 0 42 300.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethyl-3-thienyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2,5-dimethyl-3-thienyl)-…

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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) 2.98 9.92 -45.01 2 4 1 47 301.439 4 ↓
Hi High (pH 8-9.5) 2.98 8.89 -12.49 1 4 0 42 300.431 4 ↓

Parameters Provided:

ring.id = 116532
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 = 116532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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