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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(4-chlorophenyl)ethyl]…

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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) 3.54 7.8 -44.76 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(4-chlorophenyl)ethyl]…

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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) 3.54 7.82 -44.8 2 3 1 35 296.818 3 ↓

Analogs

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

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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) 3.49 7.77 -41 2 3 1 35 296.818 3 ↓
Hi High (pH 8-9.5) 3.49 6.75 -4.94 1 3 0 30 295.81 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.49 7.74 -41.22 2 3 1 35 296.818 3 ↓
Hi High (pH 8-9.5) 3.49 6.59 -3.95 1 3 0 30 295.81 3 ↓

Analogs

53150164
53150164

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Popular Name: N-[(1R)-1-(3-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(3-chlorophenyl)ethyl]…

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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) 3.52 7.8 -42.03 2 3 1 35 296.818 3 ↓

Analogs

53150164
53150164

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Popular Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(3-chlorophenyl)ethyl]…

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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) 3.52 7.7 -43.67 2 3 1 35 296.818 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(o-tolyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(o-tolyl)ethyl]-1,4-di…

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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 7.85 -40.69 2 3 1 35 276.4 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(o-tolyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(o-tolyl)ethyl]-1,4-di…

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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 7.81 -40.57 2 3 1 35 276.4 3 ↓

Analogs

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

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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) 3.61 8.21 -37.71 2 3 1 35 290.427 4 ↓

Analogs

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

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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) 3.61 8.15 -37.68 2 3 1 35 290.427 4 ↓

Analogs

163524
163524

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Popular Name: N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(2,5-dimethylphenyl)et…

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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) 3.69 8.38 -38.76 2 3 1 35 290.427 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(2,5-dimethylphenyl)et…

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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) 3.69 8.32 -38.9 2 3 1 35 290.427 3 ↓

Analogs

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Popular Name: (2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-phenyl-ethanol (2S)-2-(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) 1.85 3.94 -37.52 3 4 1 55 278.372 4 ↓

Analogs

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Popular Name: (2R)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-phenyl-ethanol (2R)-2-(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) 1.85 3.94 -37.62 3 4 1 55 278.372 4 ↓

Analogs

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Popular Name: N-[(2,5-difluorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(2,5-difluorophenyl)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) 2.56 6.61 -40.88 2 3 1 35 284.326 3 ↓
Hi High (pH 8-9.5) 2.56 5.41 -4.41 1 3 0 30 283.318 3 ↓

Analogs

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Popular Name: N-(o-tolylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine N-(o-tolylmethyl)-1,4-dioxaspiro…

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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) 2.70 7.14 -40.07 2 3 1 35 262.373 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-bromophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(4-bromophenyl)ethyl]-…

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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) 3.67 7.71 -42.89 2 3 1 35 341.269 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-bromophenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(4-bromophenyl)ethyl]-…

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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) 3.67 7.74 -43.08 2 3 1 35 341.269 3 ↓

Parameters Provided:

ring.id = 23582
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 = 23582 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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