UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,4S)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-amine (3R,4S)-4-(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) 0.34 1.46 -9.14 2 4 0 63 272.414 1 ↓
Mid Mid (pH 6-8) 0.34 1.86 -59.08 3 4 1 65 273.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-amine (3R,4R)-4-(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) 0.34 0.18 -8.47 2 4 0 63 272.414 1 ↓
Mid Mid (pH 6-8) 0.34 0.2 -60 3 4 1 65 273.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-amine (3S,4S)-4-(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) 0.34 -0.06 -9.42 2 4 0 63 272.414 1 ↓
Mid Mid (pH 6-8) 0.34 0.17 -61.95 3 4 1 65 273.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-amine (3S,4R)-4-(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) 0.34 0.88 -9.73 2 4 0 63 272.414 1 ↓
Mid Mid (pH 6-8) 0.34 1.27 -60.02 3 4 1 65 273.422 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-ol (3R,4S)-4-(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) 0.83 2.66 -48.85 2 4 1 59 274.406 1 ↓
Hi High (pH 8-9.5) 0.83 0.56 -10.82 1 4 0 58 273.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-ol (3R,4R)-4-(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) 0.83 1.94 -46.37 2 4 1 59 274.406 1 ↓
Hi High (pH 8-9.5) 0.83 -0.07 -9.5 1 4 0 58 273.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-ol (3S,4S)-4-(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) 0.83 2.06 -53.5 2 4 1 59 274.406 1 ↓
Hi High (pH 8-9.5) 0.83 -0.3 -11.97 1 4 0 58 273.398 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-4-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-ol (3S,4R)-4-(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) 0.83 2.48 -49.3 2 4 1 59 274.406 1 ↓
Hi High (pH 8-9.5) 0.83 0.47 -11.1 1 4 0 58 273.398 1 ↓

Analogs

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Popular Name: [(3S)-3-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3S)-3-(8-azaspiro[4.5]decan-8-…

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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) 0.62 0.62 -9.9 2 4 0 63 286.441 2 ↓
Mid Mid (pH 6-8) 0.62 1.43 -62.11 3 4 1 65 287.449 2 ↓
Mid Mid (pH 6-8) 0.62 2.7 -44.5 3 4 1 65 287.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxo-thiolan-3-yl]methanamine [(3R)-3-(8-azaspiro[4.5]decan-8-…

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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) 0.62 0.88 -9.85 2 4 0 63 286.441 2 ↓
Mid Mid (pH 6-8) 0.62 1.4 -62.28 3 4 1 65 287.449 2 ↓
Mid Mid (pH 6-8) 0.62 2.76 -46.89 3 4 1 65 287.449 2 ↓

Parameters Provided:

ring.id = 318251
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 = 318251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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