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Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(2-methoxypyrimidin-5-yl)methyl]-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) 2.21 -0.83 -126.01 2 5 2 44 372.488 5 ↓

Analogs

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Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(2-methoxypyrimidin-5-yl)methyl]-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) 2.21 -0.73 -125.11 2 5 2 44 372.488 5 ↓

Analogs

11818671
11818671
55341799
55341799
55341802
55341802

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Popular Name: (5R)-7-[(3,4-difluorophenyl)methyl]-3-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]dec (5R)-7-[(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) 3.77 1.26 -122.05 2 4 2 35 420.573 6 ↓

Analogs

55341799
55341799
55341802
55341802
11818670
11818670

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Popular Name: (5S)-7-[(3,4-difluorophenyl)methyl]-3-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]dec (5S)-7-[(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) 3.77 1.38 -130.02 2 4 2 35 420.573 6 ↓

Analogs

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Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(2-methoxypyrimidin-5-yl)methyl]-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) 2.21 6.08 -47.43 1 5 1 43 371.48 5 ↓
Hi High (pH 8-9.5) 2.21 4.03 -8.46 0 5 0 41 370.472 5 ↓

Analogs

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Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(2-methoxypyrimidin-5-yl)methyl]-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) 2.21 6.08 -52.11 1 5 1 43 371.48 5 ↓
Hi High (pH 8-9.5) 2.21 4.03 -8.99 0 5 0 41 370.472 5 ↓

Analogs

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Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(2-methylsulfanylpyrimidin-5-yl)methyl]-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) 3.30 9.87 -46.32 1 4 1 33 387.548 5 ↓
Hi High (pH 8-9.5) 3.30 7.81 -7.51 0 4 0 32 386.54 5 ↓

Analogs

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Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(2-methylsulfanylpyrimidin-5-yl)methyl]-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) 3.30 9.87 -51.03 1 4 1 33 387.548 5 ↓
Hi High (pH 8-9.5) 3.30 7.81 -8.08 0 4 0 32 386.54 5 ↓

Analogs

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Popular Name: (5R)-7-[(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-[(2,3-dimethoxyphenyl)met…

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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) 1.57 8.74 -39.16 1 6 1 52 397.543 6 ↓
Hi High (pH 8-9.5) 1.57 6.86 -7.86 0 6 0 51 396.535 6 ↓

Analogs

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Popular Name: (5S)-7-[(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-[(2,3-dimethoxyphenyl)met…

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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) 1.57 8.56 -43.08 1 6 1 52 397.543 6 ↓
Hi High (pH 8-9.5) 1.57 6.44 -8.46 0 6 0 51 396.535 6 ↓

Analogs

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Popular Name: (5S)-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decane (5S)-2-[[2-(2-methoxyethyl)pyrim…

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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) 2.36 9.66 -42.35 1 5 1 43 395.571 7 ↓
Hi High (pH 8-9.5) 2.36 7.63 -5.79 0 5 0 41 394.563 7 ↓

Analogs

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Popular Name: (5R)-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-9-(m-tolylmethyl)-2,9-diazaspiro[4.5]decane (5R)-2-[[2-(2-methoxyethyl)pyrim…

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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) 2.36 9.66 -45.13 1 5 1 43 395.571 7 ↓
Hi High (pH 8-9.5) 2.36 7.6 -5.86 0 5 0 41 394.563 7 ↓

Analogs

12597544
12597544
12597547
12597547

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Popular Name: (5S)-7-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-[(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) 2.01 9.45 -50.44 1 4 1 33 373.471 4 ↓
Hi High (pH 8-9.5) 2.01 7.4 -8.38 0 4 0 32 372.463 4 ↓
Lo Low (pH 4.5-6) 2.01 9.89 -50.07 1 4 1 33 373.471 4 ↓

Analogs

12597544
12597544
12597547
12597547

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Popular Name: (5R)-7-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-[(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) 2.01 9.37 -54.9 1 4 1 33 373.471 4 ↓
Hi High (pH 8-9.5) 2.01 7.28 -8.19 0 4 0 32 372.463 4 ↓
Lo Low (pH 4.5-6) 2.01 9.77 -47.07 1 4 1 33 373.471 4 ↓

Analogs

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Popular Name: (5S)-7-[(3,4-difluorophenyl)methyl]-3-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]de (5S)-7-[(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) 3.40 9.92 -51.54 1 4 1 33 405.538 5 ↓
Hi High (pH 8-9.5) 3.40 7.87 -9.44 0 4 0 32 404.53 5 ↓
Lo Low (pH 4.5-6) 3.40 10.36 -52.31 1 4 1 33 405.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(3,4-difluorophenyl)methyl]-3-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,7-diazaspiro[4.5]de (5R)-7-[(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) 3.40 9.84 -56.52 1 4 1 33 405.538 5 ↓
Hi High (pH 8-9.5) 3.40 7.75 -9.35 0 4 0 32 404.53 5 ↓
Lo Low (pH 4.5-6) 3.40 10.24 -49.41 1 4 1 33 405.538 5 ↓

Parameters Provided:

ring.id = 46000
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 = 46000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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