UCSF
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Analogs

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Popular Name: (6R)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6R)-N-(2,3-dihydrobenzofuran-5-…

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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) 1.07 7.22 -59.59 2 5 1 57 271.344 3 ↓
Hi High (pH 8-9.5) 1.07 6.07 -10.15 1 5 0 52 270.336 3 ↓

Analogs

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Popular Name: (6S)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (6S)-N-(2,3-dihydrobenzofuran-5-…

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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) 1.07 7.22 -59.34 2 5 1 57 271.344 3 ↓
Hi High (pH 8-9.5) 1.07 6.05 -10.59 1 5 0 52 270.336 3 ↓

Analogs

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Popular Name: (6R)-N-[(2,2-dimethyl-3H-benzofuran-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6- (6R)-N-[(2,2-dimethyl-3H-benzofu…

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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) 1.88 8.62 -59.36 2 5 1 57 299.398 3 ↓
Hi High (pH 8-9.5) 1.88 7.46 -10.03 1 5 0 52 298.39 3 ↓

Analogs

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Popular Name: (6S)-N-[(2,2-dimethyl-3H-benzofuran-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6- (6S)-N-[(2,2-dimethyl-3H-benzofu…

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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) 1.88 8.62 -59.62 2 5 1 57 299.398 3 ↓
Hi High (pH 8-9.5) 1.88 7.44 -10.83 1 5 0 52 298.39 3 ↓

Analogs

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Popular Name: (6R)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-2-isopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrid (6R)-N-(2,3-dihydrobenzofuran-5-…

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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) 2.22 8.18 -58.75 2 5 1 57 313.425 4 ↓
Hi High (pH 8-9.5) 2.22 7 -10.87 1 5 0 52 312.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-2-isopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrid (6S)-N-(2,3-dihydrobenzofuran-5-…

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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) 2.22 8.18 -58.88 2 5 1 57 313.425 4 ↓
Hi High (pH 8-9.5) 2.22 7.02 -10.36 1 5 0 52 312.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin- (6R)-N-(2,3-dihydrobenzofuran-5-…

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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) 1.16 7.11 -59.43 2 5 1 57 285.371 3 ↓
Hi High (pH 8-9.5) 1.16 5.93 -11.23 1 5 0 52 284.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(2,3-dihydrobenzofuran-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin- (6S)-N-(2,3-dihydrobenzofuran-5-…

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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) 1.16 7.11 -59.62 2 5 1 57 285.371 3 ↓
Hi High (pH 8-9.5) 1.16 5.95 -10.83 1 5 0 52 284.363 3 ↓

Parameters Provided:

ring.id = 352450
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 = 352450 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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