UCSF
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Analogs

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Popular Name: N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethyl]cyclopropanamine N-[2-([1,2,4]triazolo[4,3-a]pyri…

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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) 1.84 7.7 -45.53 2 4 1 47 235.336 5 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2S)-2-(cyclopropylamino)-2-meth…

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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 -16 1 5 0 66 273.365 5 ↓
Lo Low (pH 4.5-6) 2.05 8.16 -49.19 2 5 1 71 274.373 5 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanenitrile (2R)-2-(cyclopropylamino)-2-meth…

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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 6.96 -13.38 1 5 0 66 273.365 5 ↓
Lo Low (pH 4.5-6) 2.05 8.08 -48.23 2 5 1 71 274.373 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.13 7.6 -15.14 1 6 0 69 306.391 7 ↓
Mid Mid (pH 6-8) 2.13 8.7 -44.32 2 6 1 73 307.399 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.13 7.66 -14.19 1 6 0 69 306.391 7 ↓
Mid Mid (pH 6-8) 2.13 8.78 -44.72 2 6 1 73 307.399 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2S)-2-(cyclopropylamino)-2-meth…

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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) 1.00 5 -49.18 4 6 1 90 292.388 6 ↓
Mid Mid (pH 6-8) 1.00 3.78 -15.86 3 6 0 85 291.38 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (2R)-2-(cyclopropylamino)-2-meth…

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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) 1.00 5.06 -49.06 4 6 1 90 292.388 6 ↓
Mid Mid (pH 6-8) 1.00 3.94 -16.51 3 6 0 85 291.38 6 ↓

Analogs

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Popular Name: (2R)-2-(cyclopropylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2R)-2-(cyclopropylamino)-3-([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) -0.39 8.33 -42.23 2 6 0 87 278.337 6 ↓
Hi High (pH 8-9.5) -0.39 7.31 -55.06 1 6 -1 82 277.329 6 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2S)-2-(cyclopropylamino)-3-([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) -0.39 8.19 -40.88 2 6 0 87 278.337 6 ↓
Hi High (pH 8-9.5) -0.39 7.29 -58.95 1 6 -1 82 277.329 6 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.68 7.35 -15.81 1 6 0 69 292.364 7 ↓
Mid Mid (pH 6-8) 1.68 8.21 -44.38 2 6 1 73 293.372 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.68 7.42 -13.99 1 6 0 69 292.364 7 ↓
Mid Mid (pH 6-8) 1.68 8.31 -43.86 2 6 1 73 293.372 7 ↓

Analogs

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Popular Name: (2S)-2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2S)-2-(cyclopropylamino)-2-meth…

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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) -0.47 8.43 -40.71 2 6 0 87 292.364 6 ↓
Hi High (pH 8-9.5) -0.47 7.37 -58.23 1 6 -1 82 291.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopropylamino)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic (2R)-2-(cyclopropylamino)-2-meth…

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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) -0.47 8.56 -40 2 6 0 87 292.364 6 ↓
Hi High (pH 8-9.5) -0.47 7.45 -52.45 1 6 -1 82 291.356 6 ↓

Analogs

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Popular Name: N-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]cyclopropanamine N-[(2S)-2-([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) 2.20 8.46 -45.25 2 4 1 47 249.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propyl]cyclopropanamine N-[(2R)-2-([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) 2.20 8.47 -45.39 2 4 1 47 249.363 5 ↓

Parameters Provided:

ring.id = 214243
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 = 214243 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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