UCSF
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Analogs

11818582
11818582
55341762
55341762
55341764
55341764

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Popular Name: 4-[4-[[(5S)-7-(2-methoxyethyl)-3,7-diazaspiro[4.5]decan-3-yl]methyl]phenyl]-2-methyl-but-3-yn-2-ol 4-[4-[[(5S)-7-(2-methoxyethyl)-3…

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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) 2.74 0.44 -98.17 3 4 2 38 372.553 5 ↓

Analogs

55341762
55341762
55341764
55341764
11818581
11818581

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Popular Name: 4-[4-[[(5R)-7-(2-methoxyethyl)-3,7-diazaspiro[4.5]decan-3-yl]methyl]phenyl]-2-methyl-but-3-yn-2-ol 4-[4-[[(5R)-7-(2-methoxyethyl)-3…

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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) 2.74 0.54 -109.06 3 4 2 38 372.553 5 ↓

Analogs

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Popular Name: (5R)-9-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane (5R)-9-(2-methoxyethyl)-2-[(3,4,…

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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) 1.99 7.13 -45.76 1 6 1 45 379.521 8 ↓
Hi High (pH 8-9.5) 1.99 4.68 -8.32 0 6 0 43 378.513 8 ↓
Mid Mid (pH 6-8) 1.99 6.75 -41.08 1 6 1 45 379.521 8 ↓

Analogs

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Popular Name: (5S)-9-(2-methoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2,9-diazaspiro[4.5]decane (5S)-9-(2-methoxyethyl)-2-[(3,4,…

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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) 1.99 7.36 -49.17 1 6 1 45 379.521 8 ↓
Hi High (pH 8-9.5) 1.99 4.92 -8.59 0 6 0 43 378.513 8 ↓
Mid Mid (pH 6-8) 1.99 6.84 -42.76 1 6 1 45 379.521 8 ↓

Analogs

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Popular Name: (5R)-2-[(3,4-difluorophenyl)methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (5R)-2-[(3,4-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) 2.62 7.71 -37.7 1 3 1 17 325.423 5 ↓
Hi High (pH 8-9.5) 2.62 7.97 -47.16 1 3 1 17 325.423 5 ↓
Hi High (pH 8-9.5) 2.62 5.52 -5.73 0 3 0 16 324.415 5 ↓

Analogs

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Popular Name: (5S)-2-[(3,4-difluorophenyl)methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (5S)-2-[(3,4-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) 2.62 7.84 -38.38 1 3 1 17 325.423 5 ↓
Hi High (pH 8-9.5) 2.62 5.91 -5.46 0 3 0 16 324.415 5 ↓
Hi High (pH 8-9.5) 2.62 8.36 -48.03 1 3 1 17 325.423 5 ↓

Analogs

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Popular Name: 1-[(5R)-2-[(3,5-dimethylphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]butan-1-one 1-[(5R)-2-[(3,5-dimethylphenyl)m…

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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) 3.96 12.15 -41.16 1 3 1 25 329.508 4 ↓

Analogs

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Popular Name: 1-[(5S)-2-[(3,5-dimethylphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]butan-1-one 1-[(5S)-2-[(3,5-dimethylphenyl)m…

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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) 3.96 12.13 -36.43 1 3 1 25 329.508 4 ↓

Analogs

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Popular Name: 1-[(5R)-3-[(2,6-dimethylphenyl)methyl]-3,7-diazaspiro[4.5]decan-7-yl]-3-methoxy-propan-1-one 1-[(5R)-3-[(2,6-dimethylphenyl)m…

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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) 2.75 10.05 -36.62 1 4 1 34 345.507 5 ↓
Hi High (pH 8-9.5) 2.75 7.6 -8.22 0 4 0 33 344.499 5 ↓

Analogs

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Popular Name: 1-[(5S)-3-[(2,6-dimethylphenyl)methyl]-3,7-diazaspiro[4.5]decan-7-yl]-3-methoxy-propan-1-one 1-[(5S)-3-[(2,6-dimethylphenyl)m…

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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) 2.75 10.09 -41.03 1 4 1 34 345.507 5 ↓
Hi High (pH 8-9.5) 2.75 7.57 -7.86 0 4 0 33 344.499 5 ↓

Analogs

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Popular Name: 1-[(5R)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]-3-methyl-butan-1-one 1-[(5R)-2-[(2-methoxyphenyl)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) 3.36 10.88 -35.79 1 4 1 34 345.507 5 ↓

Analogs

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Popular Name: 1-[(5S)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]-3-methyl-butan-1-one 1-[(5S)-2-[(2-methoxyphenyl)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) 3.36 11.01 -33.67 1 4 1 34 345.507 5 ↓

Analogs

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Popular Name: (5S)-3-[(5-chloro-2,3-dimethoxy-phenyl)methyl]-3,7-diazaspiro[4.5]decane (5S)-3-[(5-chloro-2,3-dimethoxy-…

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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) 2.23 5.44 -39.46 2 4 1 38 325.86 4 ↓
Lo Low (pH 4.5-6) 2.23 8.06 -105.45 3 4 2 40 326.868 4 ↓

Analogs

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Popular Name: (5R)-3-[(5-chloro-2,3-dimethoxy-phenyl)methyl]-3,7-diazaspiro[4.5]decane (5R)-3-[(5-chloro-2,3-dimethoxy-…

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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) 2.23 5.4 -43.69 2 4 1 38 325.86 4 ↓
Lo Low (pH 4.5-6) 2.23 8.03 -103.63 3 4 2 40 326.868 4 ↓

Analogs

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Popular Name: 1-[(5R)-3-[(2-chloro-6-fluoro-3-methyl-phenyl)methyl]-3,7-diazaspiro[4.5]decan-7-yl]ethanone 1-[(5R)-3-[(2-chloro-6-fluoro-3-…

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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) 2.88 10 -32.48 1 3 1 25 339.862 2 ↓
Hi High (pH 8-9.5) 2.88 7.55 -9.65 0 3 0 24 338.854 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S)-3-[(2-chloro-6-fluoro-3-methyl-phenyl)methyl]-3,7-diazaspiro[4.5]decan-7-yl]ethanone 1-[(5S)-3-[(2-chloro-6-fluoro-3-…

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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) 2.88 10.15 -35.17 1 3 1 25 339.862 2 ↓
Hi High (pH 8-9.5) 2.88 7.66 -8.95 0 3 0 24 338.854 2 ↓

Parameters Provided:

ring.id = 51539
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 = 51539 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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