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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-N-[2-(2-thienyl)ethyl]pro (2S)-2-[[(6R)-5,6,7,8-tetrahydro…

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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) 0.79 6.37 -53.53 3 6 1 76 320.442 6 ↓
Mid Mid (pH 6-8) 0.79 5.33 -13.57 2 6 0 72 319.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-N-[2-(2-thienyl)ethyl]pro (2R)-2-[[(6R)-5,6,7,8-tetrahydro…

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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) 0.79 6.36 -55.6 3 6 1 76 320.442 6 ↓
Mid Mid (pH 6-8) 0.79 5.4 -14.28 2 6 0 72 319.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-N-[2-(2-thienyl)ethyl]pro (2S)-2-[[(6S)-5,6,7,8-tetrahydro…

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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) 0.79 6.39 -55.78 3 6 1 76 320.442 6 ↓
Mid Mid (pH 6-8) 0.79 5.34 -11.88 2 6 0 72 319.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-N-[2-(2-thienyl)ethyl]pro (2R)-2-[[(6S)-5,6,7,8-tetrahydro…

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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) 0.79 6.37 -53.56 3 6 1 76 320.442 6 ↓
Mid Mid (pH 6-8) 0.79 5.38 -15.52 2 6 0 72 319.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-N-[2-(2-thienyl)ethyl]acetamid 2-[[(6R)-5,6,7,8-tetrahydro-[1,2…

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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 5.83 -58.27 3 6 1 76 306.415 6 ↓
Mid Mid (pH 6-8) 0.96 4.68 -14.53 2 6 0 72 305.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-N-[2-(2-thienyl)ethyl]acetamid 2-[[(6S)-5,6,7,8-tetrahydro-[1,2…

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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 5.83 -58.34 3 6 1 76 306.415 6 ↓
Mid Mid (pH 6-8) 0.96 4.66 -14.99 2 6 0 72 305.407 6 ↓

Parameters Provided:

ring.id = 411600
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 = 411600 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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