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Analogs

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Popular Name: 2-[[6-(diethylsulfamoyl)-[1,2,4]triazolo[4,5-a]pyridin-3-yl]sulfanylmethyl]furan-3-carboxylic 2-[[6-(diethylsulfamoyl)-[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) 2.05 7.24 -62.37 0 9 -1 121 409.469 8 ↓

Analogs

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Popular Name: 2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylic 2-([1,2,4]triazolo[4,5-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) 2.04 7.59 -62.26 0 6 -1 83 274.281 4 ↓

Analogs

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Popular Name: 2-[(6,8-dichloro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)sulfanylmethyl]furan-3-carboxylic 2-[(6,8-dichloro-[1,2,4]triazolo…

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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) 3.27 8.58 -54.76 0 6 -1 83 343.171 4 ↓

Analogs

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Popular Name: 5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)furan-3-carboxylic 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) 2.04 8.67 -55.03 0 6 -1 83 274.281 4 ↓

Analogs

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

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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) 1.73 6.61 -48.91 3 5 1 71 275.357 4 ↓
Hi High (pH 8-9.5) 1.73 6.66 -12.14 2 5 0 69 274.349 4 ↓

Analogs

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

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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) 1.73 6.67 -41.34 3 5 1 71 275.357 4 ↓
Hi High (pH 8-9.5) 1.73 6.36 -13.65 2 5 0 69 274.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.73 6.65 -41.79 3 5 1 71 275.357 4 ↓
Hi High (pH 8-9.5) 1.73 6.37 -13.78 2 5 0 69 274.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.73 6.67 -49.11 3 5 1 71 275.357 4 ↓
Hi High (pH 8-9.5) 1.73 6.65 -12.6 2 5 0 69 274.349 4 ↓

Analogs

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

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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) 2.27 7.76 -47.94 3 5 1 71 289.384 5 ↓
Hi High (pH 8-9.5) 2.27 7.43 -13.2 2 5 0 69 288.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.27 7.5 -52.41 3 5 1 71 289.384 5 ↓
Hi High (pH 8-9.5) 2.27 7.19 -13.15 2 5 0 69 288.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.27 7.46 -52.52 3 5 1 71 289.384 5 ↓
Hi High (pH 8-9.5) 2.27 7.16 -13.47 2 5 0 69 288.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.27 7.76 -47.95 3 5 1 71 289.384 5 ↓
Hi High (pH 8-9.5) 2.27 7.46 -12.76 2 5 0 69 288.376 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2R)-1-(5-methyl-2-furyl)-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) 1.95 7.78 -37.88 3 5 1 71 289.384 4 ↓
Hi High (pH 8-9.5) 1.95 7.15 -13.28 2 5 0 69 288.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2R)-1-(5-methyl-2-furyl)-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) 1.95 7.47 -52.91 3 5 1 71 289.384 4 ↓
Hi High (pH 8-9.5) 1.95 7.19 -12.34 2 5 0 69 288.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1R,2S)-1-(5-methyl-2-furyl)-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) 1.95 7.55 -53.42 3 5 1 71 289.384 4 ↓
Hi High (pH 8-9.5) 1.95 7.18 -12.58 2 5 0 69 288.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-amine (1S,2S)-1-(5-methyl-2-furyl)-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) 1.95 7.78 -37.91 3 5 1 71 289.384 4 ↓
Hi High (pH 8-9.5) 1.95 7.13 -13.94 2 5 0 69 288.376 4 ↓

Analogs

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

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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) 1.33 6.07 -43 3 5 1 71 261.33 4 ↓
Hi High (pH 8-9.5) 1.33 5.73 -12.61 2 5 0 69 260.322 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.33 6.02 -43.1 3 5 1 71 261.33 4 ↓
Hi High (pH 8-9.5) 1.33 5.69 -13.86 2 5 0 69 260.322 4 ↓

Analogs

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Popular Name: (2R)-2-(5-methyl-2-furyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(5-methyl-2-furyl)-2-([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) 1.55 6.84 -42.83 3 5 1 71 275.357 4 ↓
Hi High (pH 8-9.5) 1.55 6.48 -14.23 2 5 0 69 274.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-methyl-2-furyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(5-methyl-2-furyl)-2-([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) 1.55 6.9 -42.54 3 5 1 71 275.357 4 ↓
Hi High (pH 8-9.5) 1.55 6.55 -12.77 2 5 0 69 274.349 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2S)-1-(5-methyl-2-furyl)-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) 2.49 8.25 -47.53 3 5 1 71 303.411 5 ↓
Hi High (pH 8-9.5) 2.49 7.94 -13.68 2 5 0 69 302.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1S,2R)-1-(5-methyl-2-furyl)-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) 2.49 8.27 -52.03 3 5 1 71 303.411 5 ↓
Hi High (pH 8-9.5) 2.49 8.01 -12.19 2 5 0 69 302.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2S)-1-(5-methyl-2-furyl)-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) 2.49 8.32 -52.38 3 5 1 71 303.411 5 ↓
Hi High (pH 8-9.5) 2.49 7.98 -12.49 2 5 0 69 302.403 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-methyl-2-furyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butan-2-amine (1R,2R)-1-(5-methyl-2-furyl)-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) 2.49 8.27 -47.92 3 5 1 71 303.411 5 ↓
Hi High (pH 8-9.5) 2.49 7.97 -13.11 2 5 0 69 302.403 5 ↓

Analogs

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Popular Name: 5-[[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio]methyl]furan-2-carboxylic-acid-methyl-este 5-[[(6,8-dichloro-[1,2,4]triazol…

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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) 3.84 9.77 -11.07 0 6 0 70 358.206 5 ↓

Parameters Provided:

ring.id = 136180
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 = 136180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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