UCSF
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Analogs

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Popular Name: N-[(1S)-2-methyl-1-(2-thienyl)propyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-2-methyl-1-(2-thienyl)pr…

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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) 3.51 7.3 -35.68 2 3 1 35 296.456 4 ↓
Hi High (pH 8-9.5) 3.51 6.51 -3.38 1 3 0 30 295.448 4 ↓

Analogs

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Popular Name: N-[(1R)-2-methyl-1-(2-thienyl)propyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-2-methyl-1-(2-thienyl)pr…

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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) 3.51 7.28 -35.78 2 3 1 35 296.456 4 ↓
Hi High (pH 8-9.5) 3.51 6.27 -4.1 1 3 0 30 295.448 4 ↓

Analogs

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Popular Name: (3R)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-(2-thienyl)propanoic (3R)-3-(1,4-dioxaspiro[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) 1.90 6.93 -31.11 2 5 0 75 311.403 5 ↓
Hi High (pH 8-9.5) 1.90 5.85 -44.47 1 5 -1 71 310.395 5 ↓

Analogs

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Popular Name: (3S)-3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-3-(2-thienyl)propanoic (3S)-3-(1,4-dioxaspiro[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) 1.90 6.93 -31.01 2 5 0 75 311.403 5 ↓
Hi High (pH 8-9.5) 1.90 6.1 -48.87 1 5 -1 71 310.395 5 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(4-bromo-2-thienyl)methyl]-1,…

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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) 2.94 6.25 -42.96 2 3 1 35 333.271 3 ↓
Hi High (pH 8-9.5) 2.94 5.05 -4.1 1 3 0 30 332.263 3 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(5-chloro-2-thienyl)methyl]-1…

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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) 3.00 6.27 -44.34 2 3 1 35 288.82 3 ↓
Hi High (pH 8-9.5) 3.00 5.06 -4.41 1 3 0 30 287.812 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-thienyl)propyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(2-thienyl)propyl]-1,4…

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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) 3.26 6.99 -34.59 2 3 1 35 282.429 4 ↓
Hi High (pH 8-9.5) 3.26 6.11 -3.55 1 3 0 30 281.421 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-thienyl)propyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(2-thienyl)propyl]-1,4…

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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) 3.26 6.77 -36.37 2 3 1 35 282.429 4 ↓
Hi High (pH 8-9.5) 3.26 5.73 -4.24 1 3 0 30 281.421 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(2-thienyl)butyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(2-thienyl)butyl]-1,4-…

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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) 3.82 7.78 -35.47 2 3 1 35 296.456 5 ↓
Hi High (pH 8-9.5) 3.82 6.89 -3.44 1 3 0 30 295.448 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-thienyl)butyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(2-thienyl)butyl]-1,4-…

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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) 3.82 7.77 -35.39 2 3 1 35 296.456 5 ↓
Hi High (pH 8-9.5) 3.82 6.71 -4.04 1 3 0 30 295.448 5 ↓

Parameters Provided:

ring.id = 134046
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 = 134046 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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