UCSF
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Analogs

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Popular Name: (2S)-2-(8-azaspiro[4.5]decan-8-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2S)-2-(8-azaspiro[4.5]decan-8-y…

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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) 0.99 3.98 -47.25 3 4 1 49 263.409 3 ↓
Hi High (pH 8-9.5) 0.99 3.93 -5.44 2 4 0 47 262.401 3 ↓
Mid Mid (pH 6-8) 0.99 6.32 -32.74 3 4 1 48 263.409 3 ↓

Analogs

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Popular Name: (2R)-2-(8-azaspiro[4.5]decan-8-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2R)-2-(8-azaspiro[4.5]decan-8-y…

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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) 0.99 4.65 -42.91 3 4 1 49 263.409 3 ↓
Hi High (pH 8-9.5) 0.99 3.78 -5.08 2 4 0 47 262.401 3 ↓
Mid Mid (pH 6-8) 0.99 6.05 -122.71 4 4 2 50 264.417 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.39 4.97 -40.15 3 4 1 49 277.436 3 ↓
Hi High (pH 8-9.5) 1.39 4.62 -3.62 2 4 0 47 276.428 3 ↓
Mid Mid (pH 6-8) 1.39 6.84 -121.12 4 4 2 50 278.444 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.39 4.87 -45.05 3 4 1 49 277.436 3 ↓
Hi High (pH 8-9.5) 1.39 4.64 -4.48 2 4 0 47 276.428 3 ↓
Mid Mid (pH 6-8) 1.39 6.53 -119.18 4 4 2 50 278.444 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.39 4.9 -39.67 3 4 1 49 277.436 3 ↓
Hi High (pH 8-9.5) 1.39 4.05 -4.17 2 4 0 47 276.428 3 ↓
Mid Mid (pH 6-8) 1.39 6.24 -35.76 3 4 1 48 277.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)propan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.39 4.48 -42.56 3 4 1 49 277.436 3 ↓
Hi High (pH 8-9.5) 1.39 4.17 -3.65 2 4 0 47 276.428 3 ↓
Mid Mid (pH 6-8) 1.39 6.58 -35.91 3 4 1 48 277.436 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)butan-2-amine (1R,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.93 5.67 -39.16 3 4 1 49 291.463 4 ↓
Hi High (pH 8-9.5) 1.93 5.36 -3.3 2 4 0 47 290.455 4 ↓
Mid Mid (pH 6-8) 1.93 7.3 -36.53 3 4 1 48 291.463 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)butan-2-amine (1R,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.93 5.71 -44.67 3 4 1 49 291.463 4 ↓
Hi High (pH 8-9.5) 1.93 5.5 -4.33 2 4 0 47 290.455 4 ↓
Mid Mid (pH 6-8) 1.93 7.08 -33.99 3 4 1 48 291.463 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)butan-2-amine (1S,2S)-1-(8-azaspiro[4.5]decan-…

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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) 1.93 5.74 -43.83 3 4 1 49 291.463 4 ↓
Hi High (pH 8-9.5) 1.93 4.87 -4 2 4 0 47 290.455 4 ↓
Mid Mid (pH 6-8) 1.93 7.12 -36.44 3 4 1 48 291.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(8-azaspiro[4.5]decan-8-yl)-1-(1-methylpyrazol-4-yl)butan-2-amine (1S,2R)-1-(8-azaspiro[4.5]decan-…

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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) 1.93 5.35 -42.18 3 4 1 49 291.463 4 ↓
Hi High (pH 8-9.5) 1.93 5.04 -3.51 2 4 0 47 290.455 4 ↓
Mid Mid (pH 6-8) 1.93 7.67 -121.78 4 4 2 50 292.471 4 ↓

Analogs

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Popular Name: 8-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-8-azaspiro[4.5]decane 8-[(5-chloro-1,3-dimethyl-pyrazo…

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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) 3.03 8.91 -36.19 1 3 1 22 282.839 2 ↓
Hi High (pH 8-9.5) 3.03 6.67 -4.03 0 3 0 21 281.831 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-ylmethyl)-2,5-dimethyl-pyrazol-3-amine 4-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 1.83 7.5 -94.13 4 4 2 50 264.417 2 ↓
Hi High (pH 8-9.5) 1.83 5.12 -6.17 2 4 0 47 262.401 2 ↓
Mid Mid (pH 6-8) 1.83 5.25 -26.23 3 4 1 48 263.409 2 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-ylmethyl)-N,2,5-trimethyl-pyrazol-3-amine 4-(8-azaspiro[4.5]decan-8-ylmeth…

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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 8.28 -92.83 3 4 2 36 278.444 3 ↓
Hi High (pH 8-9.5) 2.21 5.91 -6.18 1 4 0 33 276.428 3 ↓
Hi High (pH 8-9.5) 2.21 8.15 -37.87 2 4 1 34 277.436 3 ↓

Analogs

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Popular Name: 4-(8-azaspiro[4.5]decan-8-ylmethyl)-N-ethyl-2,5-dimethyl-pyrazol-3-amine 4-(8-azaspiro[4.5]decan-8-ylmeth…

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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) 2.58 8.77 -37.15 2 4 1 34 291.463 4 ↓
Mid Mid (pH 6-8) 2.58 6.52 -5.44 1 4 0 33 290.455 4 ↓
Mid Mid (pH 6-8) 2.58 8.9 -93.21 3 4 2 36 292.471 4 ↓

Analogs

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Popular Name: [4-(8-azaspiro[4.5]decan-8-ylmethyl)-2,5-dimethyl-pyrazol-3-yl]hydrazine [4-(8-azaspiro[4.5]decan-8-ylmet…

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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) 1.59 7.07 -38.92 4 5 1 60 278.424 3 ↓
Hi High (pH 8-9.5) 1.59 4.83 -6.18 3 5 0 59 277.416 3 ↓
Mid Mid (pH 6-8) 1.59 7.2 -93.84 5 5 2 62 279.432 3 ↓

Parameters Provided:

ring.id = 317424
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 = 317424 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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