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Analogs

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Popular Name: 3-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine 3-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 2.68 8.52 -13.79 0 5 0 48 293.783 3 ↓

Analogs

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Popular Name: (2S)-2-(1-methylpyrazol-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2S)-2-(1-methylpyrazol-4-yl)-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) 0.45 5.6 -47.04 3 6 1 76 275.361 4 ↓
Hi High (pH 8-9.5) 0.45 5.26 -14.72 2 6 0 74 274.353 4 ↓

Analogs

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Popular Name: (2R)-2-(1-methylpyrazol-4-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine (2R)-2-(1-methylpyrazol-4-yl)-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) 0.45 5.65 -46.82 3 6 1 76 275.361 4 ↓
Hi High (pH 8-9.5) 0.45 5.27 -14.44 2 6 0 74 274.353 4 ↓

Analogs

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

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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) 0.85 6.19 -51.37 3 6 1 76 289.388 4 ↓
Hi High (pH 8-9.5) 0.85 5.94 -14.56 2 6 0 74 288.38 4 ↓

Analogs

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

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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) 0.85 5.9 -45.75 3 6 1 76 289.388 4 ↓
Hi High (pH 8-9.5) 0.85 5.9 -13.85 2 6 0 74 288.38 4 ↓

Analogs

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

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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) 0.85 5.96 -45.57 3 6 1 76 289.388 4 ↓
Hi High (pH 8-9.5) 0.85 5.95 -14.08 2 6 0 74 288.38 4 ↓

Analogs

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

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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) 0.85 6.22 -51.36 3 6 1 76 289.388 4 ↓
Hi High (pH 8-9.5) 0.85 5.9 -13.49 2 6 0 74 288.38 4 ↓

Analogs

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

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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) 1.38 6.99 -50.38 3 6 1 76 303.415 5 ↓
Hi High (pH 8-9.5) 1.38 6.7 -13.31 2 6 0 74 302.407 5 ↓

Analogs

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

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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) 1.38 6.69 -45.14 3 6 1 76 303.415 5 ↓
Hi High (pH 8-9.5) 1.38 6.72 -13.97 2 6 0 74 302.407 5 ↓

Analogs

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

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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) 1.38 6.76 -45.24 3 6 1 76 303.415 5 ↓
Hi High (pH 8-9.5) 1.38 6.46 -14.54 2 6 0 74 302.407 5 ↓

Analogs

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

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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) 1.38 7.01 -50.5 3 6 1 76 303.415 5 ↓
Hi High (pH 8-9.5) 1.38 6.74 -14.32 2 6 0 74 302.407 5 ↓

Analogs

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Popular Name: 2,5-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazol-3-amine 2,5-dimethyl-4-([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) 1.48 7.12 -37.58 3 6 1 75 275.361 3 ↓
Mid Mid (pH 6-8) 1.48 6.99 -15.85 2 6 0 74 274.353 3 ↓

Analogs

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Popular Name: N,2,5-trimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazol-3-amine N,2,5-trimethyl-4-([1,2,4]triazo…

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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) 1.86 7.73 -36.62 2 6 1 61 289.388 4 ↓
Mid Mid (pH 6-8) 1.86 7.6 -15.8 1 6 0 60 288.38 4 ↓

Analogs

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Popular Name: N-ethyl-2,5-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazol-3-amine N-ethyl-2,5-dimethyl-4-([1,2,4]t…

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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) 2.23 8.4 -15.3 1 6 0 60 302.407 5 ↓
Mid Mid (pH 6-8) 2.23 8.53 -36.45 2 6 1 61 303.415 5 ↓

Analogs

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Popular Name: [2,5-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)pyrazol-3-yl]hydrazine [2,5-dimethyl-4-([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) 1.24 6.69 -14.83 3 7 0 86 289.368 4 ↓
Mid Mid (pH 6-8) 1.24 6.88 -36.27 4 7 1 87 290.376 4 ↓

Parameters Provided:

ring.id = 214116
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 = 214116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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