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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(2-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(2-pyridyl)-1-([1,2,4]…

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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) 1.30 7.08 -39.52 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.30 6.85 -14.14 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.30 6.15 -47.6 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.30 6.69 -14.49 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.30 6.71 -50.21 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.30 6.86 -13.37 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(2-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(2-pyridyl)-1-([1,2,4]…

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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) 1.30 7.43 -35.9 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.30 6.32 -12.48 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-pyridyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(2-pyridyl)-2-([1,2,4]tri…

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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) 0.90 6.05 -42.08 3 5 1 71 272.357 4 ↓
Hi High (pH 8-9.5) 0.90 5.72 -13.73 2 5 0 69 271.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2-pyridyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(2-pyridyl)-2-([1,2,4]tri…

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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) 0.90 6.05 -41.1 3 5 1 71 272.357 4 ↓
Hi High (pH 8-9.5) 0.90 5.2 -14.12 2 5 0 69 271.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(2-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(2-pyridyl)-1-([1,2,4]…

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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 7.86 -39.46 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.84 7.58 -14.41 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 6.97 -46.42 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.84 7.4 -13.91 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 7.52 -49.3 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.84 7.6 -13.48 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(2-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(2-pyridyl)-1-([1,2,4]…

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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 7.44 -45.58 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.84 7.11 -12.72 2 5 0 69 299.403 5 ↓

Parameters Provided:

ring.id = 214158
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 = 214158 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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