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Analogs

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Popular Name: (1S)-1-(2-thienyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]ethanamine (1S)-1-(2-thienyl)-N-[2-([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) 3.33 9.61 -48.02 2 4 1 47 305.452 6 ↓
Mid Mid (pH 6-8) 3.33 8.39 -13.39 1 4 0 42 304.444 6 ↓

Analogs

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Popular Name: (1R)-1-(2-thienyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]ethanamine (1R)-1-(2-thienyl)-N-[2-([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) 3.33 9.61 -48.07 2 4 1 47 305.452 6 ↓
Mid Mid (pH 6-8) 3.33 8.42 -13.91 1 4 0 42 304.444 6 ↓

Analogs

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Popular Name: N-[(3-methyl-2-thienyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine N-[(3-methyl-2-thienyl)methyl]-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) 3.14 9.66 -51.37 2 4 1 47 305.452 6 ↓
Mid Mid (pH 6-8) 3.14 8.3 -14.01 1 4 0 42 304.444 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine N-[(5-chloro-2-thienyl)methyl]-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) 3.57 9.71 -55.77 2 4 1 47 325.87 6 ↓
Mid Mid (pH 6-8) 3.57 8.36 -13.52 1 4 0 42 324.862 6 ↓

Analogs

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Popular Name: N-[(5-methyl-2-thienyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine N-[(5-methyl-2-thienyl)methyl]-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) 2.99 9.92 -51.33 2 4 1 47 305.452 6 ↓
Mid Mid (pH 6-8) 2.99 8.57 -14.18 1 4 0 42 304.444 6 ↓

Analogs

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Popular Name: N-(2-thienylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine N-(2-thienylmethyl)-2-([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) 2.77 9.09 -51.44 2 4 1 47 291.425 6 ↓
Mid Mid (pH 6-8) 2.77 7.73 -13.64 1 4 0 42 290.417 6 ↓

Analogs

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Popular Name: (2S)-N-(2-thienylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine (2S)-N-(2-thienylmethyl)-2-([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) 3.13 9.86 -51.16 2 4 1 47 305.452 6 ↓
Mid Mid (pH 6-8) 3.13 8.49 -13.32 1 4 0 42 304.444 6 ↓

Analogs

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Popular Name: (2R)-N-(2-thienylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-amine (2R)-N-(2-thienylmethyl)-2-([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) 3.13 9.87 -51.26 2 4 1 47 305.452 6 ↓
Mid Mid (pH 6-8) 3.13 8.63 -13.06 1 4 0 42 304.444 6 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine N-[(4-bromo-2-thienyl)methyl]-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) 3.50 9.7 -54.54 2 4 1 47 370.321 6 ↓
Mid Mid (pH 6-8) 3.50 8.35 -13.71 1 4 0 42 369.313 6 ↓

Parameters Provided:

ring.id = 214300
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 = 214300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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