UCSF
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Analogs

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Popular Name: (2S)-1-(2-furyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-2-amine (2S)-1-(2-furyl)-N-([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) 1.82 8.1 -48.94 2 5 1 60 257.317 5 ↓
Mid Mid (pH 6-8) 1.82 6.93 -14.71 1 5 0 55 256.309 5 ↓

Analogs

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Popular Name: (2R)-1-(2-furyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propan-2-amine (2R)-1-(2-furyl)-N-([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) 1.82 8.08 -46 2 5 1 60 257.317 5 ↓
Mid Mid (pH 6-8) 1.82 6.98 -12.37 1 5 0 55 256.309 5 ↓

Analogs

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Popular Name: (2S)-1-(2-furyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine (2S)-1-(2-furyl)-N-[(1S)-1-([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) 2.38 8.4 -43.6 2 5 1 60 271.344 5 ↓
Mid Mid (pH 6-8) 2.38 7.43 -15.58 1 5 0 55 270.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-furyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine (2R)-1-(2-furyl)-N-[(1S)-1-([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) 2.38 8.13 -47.63 2 5 1 60 271.344 5 ↓
Mid Mid (pH 6-8) 2.38 7.43 -15.68 1 5 0 55 270.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-furyl)-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine (2S)-1-(2-furyl)-N-[(1R)-1-([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) 2.38 8.16 -45.32 2 5 1 60 271.344 5 ↓
Mid Mid (pH 6-8) 2.38 7.28 -14.3 1 5 0 55 270.336 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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Activity (Go SEA)

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) 2.38 8.37 -43.95 2 5 1 60 271.344 5 ↓
Mid Mid (pH 6-8) 2.38 7.35 -14.37 1 5 0 55 270.336 5 ↓

Parameters Provided:

ring.id = 269211
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 = 269211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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