UCSF
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Analogs

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Popular Name: (5R)-9-[(2,3-difluorophenyl)methyl]-2-(3-pyridylmethyl)-2,9-diazaspiro[4.5]decane (5R)-9-[(2,3-difluorophenyl)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) 2.77 10.1 -38.49 1 3 1 21 358.456 4 ↓
Hi High (pH 8-9.5) 2.77 7.66 -7.99 0 3 0 19 357.448 4 ↓
Mid Mid (pH 6-8) 2.77 9.72 -43.07 1 3 1 21 358.456 4 ↓

Analogs

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Popular Name: (5S)-9-[(2,3-difluorophenyl)methyl]-2-(3-pyridylmethyl)-2,9-diazaspiro[4.5]decane (5S)-9-[(2,3-difluorophenyl)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) 2.77 10.13 -37.98 1 3 1 21 358.456 4 ↓
Hi High (pH 8-9.5) 2.77 7.68 -7.89 0 3 0 19 357.448 4 ↓
Mid Mid (pH 6-8) 2.77 9.71 -44.18 1 3 1 21 358.456 4 ↓

Analogs

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Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-(3-pyridylmethyl)-3,7-diazaspiro[4.5]decane (5S)-7-[(4-fluorophenyl)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) 2.70 9.63 -47.19 1 3 1 21 340.466 4 ↓
Hi High (pH 8-9.5) 2.70 7.59 -5.22 0 3 0 19 339.458 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-(3-pyridylmethyl)-3,7-diazaspiro[4.5]decane (5R)-7-[(4-fluorophenyl)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) 2.70 9.67 -47.75 1 3 1 21 340.466 4 ↓
Hi High (pH 8-9.5) 2.70 7.61 -5.79 0 3 0 19 339.458 4 ↓

Parameters Provided:

ring.id = 54111
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 = 54111 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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