UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (7R,8S)-N7-(cyclobutylmethyl)-N7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diamine (7R,8S)-N7-(cyclobutylmethyl)-N7…

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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) 0.78 5.08 -118.46 4 4 2 51 256.39 3 ↓
Hi High (pH 8-9.5) 0.78 3.05 -40.27 3 4 1 49 255.382 3 ↓
Hi High (pH 8-9.5) 0.78 2.86 -3 2 4 0 48 254.374 3 ↓

Analogs

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Popular Name: (7S,8S)-N7-(cyclobutylmethyl)-N7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diamine (7S,8S)-N7-(cyclobutylmethyl)-N7…

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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) 0.78 4.53 -122.12 4 4 2 51 256.39 3 ↓
Hi High (pH 8-9.5) 0.78 2.66 -41.19 3 4 1 49 255.382 3 ↓
Hi High (pH 8-9.5) 0.78 2.48 -2.8 2 4 0 48 254.374 3 ↓

Analogs

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Popular Name: (8R,9S)-N9-(cyclobutylmethyl)-N8-ethyl-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9S)-N9-(cyclobutylmethyl)-N8…

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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) 2.07 6.76 -35.03 2 4 1 35 283.436 5 ↓
Hi High (pH 8-9.5) 2.07 4.85 -2.19 1 4 0 34 282.428 5 ↓
Hi High (pH 8-9.5) 2.07 5.56 -33.22 2 4 1 38 283.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N9-(cyclobutylmethyl)-N8-ethyl-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9S)-N9-(cyclobutylmethyl)-N8…

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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) 2.07 6.05 -29.73 2 4 1 35 283.436 5 ↓
Hi High (pH 8-9.5) 2.07 3.61 -2.66 1 4 0 34 282.428 5 ↓
Hi High (pH 8-9.5) 2.07 5.23 -34.65 2 4 1 38 283.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-N9-(cyclobutylmethyl)-N8-ethyl-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9R)-N9-(cyclobutylmethyl)-N8…

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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) 2.07 6.04 -32.88 2 4 1 35 283.436 5 ↓
Hi High (pH 8-9.5) 2.07 4.21 -2.31 1 4 0 34 282.428 5 ↓
Hi High (pH 8-9.5) 2.07 5.31 -35.15 2 4 1 38 283.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-N9-(cyclobutylmethyl)-N8-ethyl-N9-methyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9R)-N9-(cyclobutylmethyl)-N8…

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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) 2.07 6.65 -31.04 2 4 1 35 283.436 5 ↓
Hi High (pH 8-9.5) 2.07 4.21 -2.51 1 4 0 34 282.428 5 ↓
Hi High (pH 8-9.5) 2.07 5.68 -33.36 2 4 1 38 283.436 5 ↓

Analogs

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Popular Name: (8R,9S)-N9-(cyclobutylmethyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9S)-N9-(cyclobutylmethyl)-N8…

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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) 1.69 5.95 -34.63 2 4 1 35 269.409 4 ↓
Hi High (pH 8-9.5) 1.69 4.09 -2.32 1 4 0 34 268.401 4 ↓
Hi High (pH 8-9.5) 1.69 4.88 -35.3 2 4 1 38 269.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N9-(cyclobutylmethyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9S)-N9-(cyclobutylmethyl)-N8…

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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) 1.69 5.24 -30.78 2 4 1 35 269.409 4 ↓
Hi High (pH 8-9.5) 1.69 2.82 -2.76 1 4 0 34 268.401 4 ↓
Hi High (pH 8-9.5) 1.69 4.5 -35.71 2 4 1 38 269.409 4 ↓

Analogs

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Popular Name: (8R,9R)-N9-(cyclobutylmethyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9R)-N9-(cyclobutylmethyl)-N8…

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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) 1.69 5.02 -34.15 2 4 1 35 269.409 4 ↓
Hi High (pH 8-9.5) 1.69 3.13 -2.41 1 4 0 34 268.401 4 ↓
Hi High (pH 8-9.5) 1.69 4.33 -35.53 2 4 1 38 269.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-N9-(cyclobutylmethyl)-N8,N9-dimethyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9R)-N9-(cyclobutylmethyl)-N8…

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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) 1.69 5.62 -29.71 2 4 1 35 269.409 4 ↓
Hi High (pH 8-9.5) 1.69 3.18 -2.8 1 4 0 34 268.401 4 ↓
Hi High (pH 8-9.5) 1.69 4.77 -35.12 2 4 1 38 269.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9S)-N9-(cyclobutylmethyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9S)-N9-(cyclobutylmethyl)-N9…

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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) 2.57 7.61 -35.13 2 4 1 35 297.463 6 ↓
Hi High (pH 8-9.5) 2.57 5.72 -2.06 1 4 0 34 296.455 6 ↓
Hi High (pH 8-9.5) 2.57 6.47 -34.31 2 4 1 38 297.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S)-N9-(cyclobutylmethyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9S)-N9-(cyclobutylmethyl)-N9…

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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) 2.57 6.8 -30.02 2 4 1 35 297.463 6 ↓
Hi High (pH 8-9.5) 2.57 4.37 -2.52 1 4 0 34 296.455 6 ↓
Hi High (pH 8-9.5) 2.57 5.99 -35.3 2 4 1 38 297.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R,9R)-N9-(cyclobutylmethyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8R,9R)-N9-(cyclobutylmethyl)-N9…

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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) 2.57 6.79 -34.37 2 4 1 35 297.463 6 ↓
Hi High (pH 8-9.5) 2.57 4.96 -2.17 1 4 0 34 296.455 6 ↓
Hi High (pH 8-9.5) 2.57 6.07 -35.44 2 4 1 38 297.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9R)-N9-(cyclobutylmethyl)-N9-methyl-N8-propyl-1,4-dioxaspiro[4.5]decane-8,9-diamine (8S,9R)-N9-(cyclobutylmethyl)-N9…

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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) 2.57 7.3 -31.26 2 4 1 35 297.463 6 ↓
Hi High (pH 8-9.5) 2.57 4.86 -2.43 1 4 0 34 296.455 6 ↓
Hi High (pH 8-9.5) 2.57 6.35 -33.94 2 4 1 38 297.463 6 ↓

Analogs

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Popular Name: (7R,8S)-7-[cyclobutylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-ol (7R,8S)-7-[cyclobutylmethyl(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) 1.28 4.37 -31.96 2 4 1 43 256.366 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,8S)-7-[cyclobutylmethyl(methyl)amino]-1,4-dioxaspiro[4.5]decan-8-ol (7S,8S)-7-[cyclobutylmethyl(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) 1.28 3.88 -31.2 2 4 1 43 256.366 3 ↓

Parameters Provided:

ring.id = 217418
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 = 217418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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