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Analogs

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Popular Name: (1R,2S)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(4-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) 1.72 7.41 -52.41 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.72 7.11 -12.98 2 5 0 69 299.403 5 ↓

Analogs

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Popular Name: (1R,2R)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(4-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) 1.72 7.23 -45.24 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.72 6.95 -12.85 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(4-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) 1.72 7.26 -45.26 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.72 6.96 -13.04 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(4-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) 1.72 7.43 -52.8 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.72 7.12 -13.67 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-pyridyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(4-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) 0.78 6.07 -47.35 3 5 1 71 272.357 4 ↓
Hi High (pH 8-9.5) 0.78 5.73 -12.89 2 5 0 69 271.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-pyridyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(4-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) 0.78 6.02 -47.48 3 5 1 71 272.357 4 ↓
Hi High (pH 8-9.5) 0.78 5.72 -14.18 2 5 0 69 271.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(4-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) 1.18 6.61 -53.57 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.18 6.29 -13.96 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(4-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) 1.18 6.41 -45.83 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.18 6.11 -13.14 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(4-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) 1.18 6.46 -45.72 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.18 6.21 -12.91 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(4-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) 1.18 6.65 -53.8 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.18 6.33 -13.35 2 5 0 69 285.376 4 ↓

Analogs

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Popular Name: N-propyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-propyl-4-([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) 3.07 9.34 -13.51 1 5 0 55 299.403 6 ↓
Lo Low (pH 4.5-6) 3.07 9.81 -39.92 2 5 1 56 300.411 6 ↓

Analogs

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Popular Name: N-ethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-ethyl-4-([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) 2.56 8.57 -13.73 1 5 0 55 285.376 5 ↓
Lo Low (pH 4.5-6) 2.56 9.05 -39.56 2 5 1 56 286.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-methyl-4-([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) 2.19 7.77 -14.13 1 5 0 55 271.349 4 ↓
Lo Low (pH 4.5-6) 2.19 8.24 -39.96 2 5 1 56 272.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine 4-([1,2,4]triazolo[4,3-a]pyridin…

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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) 1.81 6.87 -14.07 2 5 0 69 257.322 3 ↓
Lo Low (pH 4.5-6) 1.81 7.34 -41.4 3 5 1 70 258.33 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-2-pyridyl]hydrazine [4-([1,2,4]triazolo[4,3-a]pyridi…

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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) 1.57 6.77 -15.04 3 6 0 81 272.337 4 ↓
Lo Low (pH 4.5-6) 1.57 7.25 -39.77 4 6 1 82 273.345 4 ↓

Parameters Provided:

ring.id = 214150
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 = 214150 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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