UCSF
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Analogs

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Popular Name: (1R)-1-(2,5-dimethylthiazol-4-yl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2,5-dimethylthiazol-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) 2.05 7.81 -37.93 2 5 1 60 302.427 4 ↓
Mid Mid (pH 6-8) 2.05 7 -17.71 1 5 0 55 301.419 4 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethylthiazol-4-yl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2,5-dimethylthiazol-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) 2.05 8.03 -41.64 2 5 1 60 302.427 4 ↓
Mid Mid (pH 6-8) 2.05 6.97 -18.48 1 5 0 55 301.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dimethylthiazol-4-yl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2,5-dimethylthiazol-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) 2.05 8.03 -41.7 2 5 1 60 302.427 4 ↓
Mid Mid (pH 6-8) 2.05 6.9 -18.02 1 5 0 55 301.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dimethylthiazol-4-yl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2,5-dimethylthiazol-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) 2.05 7.82 -37.99 2 5 1 60 302.427 4 ↓
Mid Mid (pH 6-8) 2.05 7.04 -16.33 1 5 0 55 301.419 4 ↓

Analogs

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Popular Name: (1R)-1-(2-methylthiazol-4-yl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-methylthiazol-4-yl)-N-…

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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) 1.83 7.15 -39.01 2 5 1 60 288.4 4 ↓
Mid Mid (pH 6-8) 1.83 6.4 -16.6 1 5 0 55 287.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-methylthiazol-4-yl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-methylthiazol-4-yl)-N-…

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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) 1.83 7.4 -41.68 2 5 1 60 288.4 4 ↓
Mid Mid (pH 6-8) 1.83 6.4 -17.89 1 5 0 55 287.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-methylthiazol-4-yl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1R)-1-(2-methylthiazol-4-yl)-N-…

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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) 1.83 7.39 -41.65 2 5 1 60 288.4 4 ↓
Mid Mid (pH 6-8) 1.83 6.27 -17.55 1 5 0 55 287.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2-methylthiazol-4-yl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine (1S)-1-(2-methylthiazol-4-yl)-N-…

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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) 1.83 7.18 -39.11 2 5 1 60 288.4 4 ↓
Mid Mid (pH 6-8) 1.83 6.37 -15.39 1 5 0 55 287.392 4 ↓

Parameters Provided:

ring.id = 125524
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 = 125524 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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