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Analogs

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Popular Name: 3-[(2-chloro-3-pyridyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine 3-[(2-chloro-3-pyridyl)methylsul…

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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) 3.01 8.47 -15.49 0 4 0 43 276.752 3 ↓

Analogs

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Popular Name: (2R)-2-(3-pyridyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(3-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) 0.83 6.01 -46.23 3 5 1 71 272.357 4 ↓
Hi High (pH 8-9.5) 0.83 5.67 -13.01 2 5 0 69 271.349 4 ↓

Analogs

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Popular Name: (2S)-2-(3-pyridyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(3-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) 0.83 5.95 -46.21 3 5 1 71 272.357 4 ↓
Hi High (pH 8-9.5) 0.83 5.66 -13.41 2 5 0 69 271.349 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(3-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) 1.24 6.75 -41.61 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.24 6.22 -12.57 2 5 0 69 285.376 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(3-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) 1.24 6.3 -45.42 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.24 6.3 -13.15 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(3-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) 1.24 6.34 -45.19 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.24 6.52 -11.37 2 5 0 69 285.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(3-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) 1.24 6.75 -41.57 3 5 1 71 286.384 4 ↓
Hi High (pH 8-9.5) 1.24 6.34 -13.68 2 5 0 69 285.376 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(3-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) 1.77 7.36 -50.2 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.77 7.06 -12.32 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(3-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) 1.77 7.09 -44.67 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.77 7.08 -12.95 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(3-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) 1.77 7.14 -44.86 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.77 6.84 -13.09 2 5 0 69 299.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3-pyridyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(3-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) 1.77 7.38 -50.59 3 5 1 71 300.411 5 ↓
Hi High (pH 8-9.5) 1.77 7.13 -13.45 2 5 0 69 299.403 5 ↓

Analogs

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Popular Name: N-propyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-propyl-3-([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 9.74 -13.37 1 5 0 55 299.403 6 ↓
Mid Mid (pH 6-8) 3.07 10.1 -39.57 2 5 1 56 300.411 6 ↓

Analogs

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Popular Name: N-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-ethyl-3-([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 8.98 -13.48 1 5 0 55 285.376 5 ↓
Mid Mid (pH 6-8) 2.56 9.35 -39.44 2 5 1 56 286.384 5 ↓

Analogs

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Popular Name: N-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-methyl-3-([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 8.16 -13.79 1 5 0 55 271.349 4 ↓
Mid Mid (pH 6-8) 2.19 8.55 -39.4 2 5 1 56 272.357 4 ↓

Analogs

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Popular Name: 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine 3-([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 6.97 -13.62 2 5 0 69 257.322 3 ↓
Mid Mid (pH 6-8) 1.81 7.44 -40.96 3 5 1 70 258.33 3 ↓

Analogs

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Popular Name: 5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine 5-([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) 1.87 6.84 -14.27 2 5 0 69 257.322 3 ↓
Mid Mid (pH 6-8) 1.87 7.32 -41.13 3 5 1 70 258.33 3 ↓

Analogs

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Popular Name: N-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-methyl-5-([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) 2.24 7.76 -14.28 1 5 0 55 271.349 4 ↓
Mid Mid (pH 6-8) 2.24 8.23 -39.51 2 5 1 56 272.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-ethyl-5-([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) 2.62 8.56 -13.88 1 5 0 55 285.376 5 ↓
Mid Mid (pH 6-8) 2.62 9.03 -39.19 2 5 1 56 286.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-propyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyridin-2-amine N-propyl-5-([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) 3.12 9.32 -13.59 1 5 0 55 299.403 6 ↓
Mid Mid (pH 6-8) 3.12 9.8 -39.52 2 5 1 56 300.411 6 ↓

Analogs

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Popular Name: [3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-2-pyridyl]hydrazine [3-([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 6.83 -14.61 3 6 0 81 272.337 4 ↓
Lo Low (pH 4.5-6) 1.57 7.31 -39.19 4 6 1 82 273.345 4 ↓

Analogs

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Popular Name: [5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-2-pyridyl]hydrazine [5-([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) 1.63 6.75 -15.45 3 6 0 81 272.337 4 ↓
Lo Low (pH 4.5-6) 1.63 7.22 -39.68 4 6 1 82 273.345 4 ↓

Parameters Provided:

ring.id = 214119
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 = 214119 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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