UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-1-[(1S)-1-cyclopentylethyl]-4-methyl-1,5-diazocane (4R)-1-[(1S)-1-cyclopentylethyl]…

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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) 2.97 6.44 -33.75 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.97 7.66 -102.48 3 2 2 21 226.408 2 ↓

Analogs

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Popular Name: (4S)-1-[(1S)-1-cyclopentylethyl]-4-methyl-1,5-diazocane (4S)-1-[(1S)-1-cyclopentylethyl]…

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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) 2.97 7.51 -33.31 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.97 7.92 -101.59 3 2 2 21 226.408 2 ↓

Analogs

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Popular Name: 1-[(1S)-1-cyclopentylethyl]-1,5-diazocane 1-[(1S)-1-cyclopentylethyl]-1,5-…

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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) 2.29 6.25 -33.68 2 2 1 20 211.373 2 ↓
Mid Mid (pH 6-8) 2.29 7.29 -104.97 3 2 2 21 212.381 2 ↓
Mid Mid (pH 6-8) 2.29 5.92 -30.86 2 2 1 16 211.373 2 ↓

Analogs

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Popular Name: 1-[(1R)-1-cyclopentylethyl]-1,5-diazocane 1-[(1R)-1-cyclopentylethyl]-1,5-…

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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) 2.29 5.95 -33.75 2 2 1 20 211.373 2 ↓
Mid Mid (pH 6-8) 2.29 5.85 -30.54 2 2 1 16 211.373 2 ↓
Mid Mid (pH 6-8) 2.29 7.23 -105.26 3 2 2 21 212.381 2 ↓

Analogs

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Popular Name: (4R,6S)-1-[(1S)-1-cyclopentylethyl]-4-ethyl-6-methyl-1,5-diazocane (4R,6S)-1-[(1S)-1-cyclopentyleth…

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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) 3.84 8.25 -29.75 2 2 1 20 253.454 3 ↓
Mid Mid (pH 6-8) 3.84 9.24 -102.84 3 2 2 21 254.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-1-[(1S)-1-cyclopentylethyl]-4-ethyl-6-methyl-1,5-diazocane (4S,6S)-1-[(1S)-1-cyclopentyleth…

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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) 3.84 8.24 -31.09 2 2 1 20 253.454 3 ↓
Mid Mid (pH 6-8) 3.84 9.05 -102.13 3 2 2 21 254.462 3 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-1-cyclopentylethyl]-3-methyl-1,5-diazocane (3R)-1-[(1S)-1-cyclopentylethyl]…

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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) 2.77 6.45 -34.14 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.77 7.82 -105.51 3 2 2 21 226.408 2 ↓

Analogs

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Popular Name: (3S)-1-[(1S)-1-cyclopentylethyl]-3-methyl-1,5-diazocane (3S)-1-[(1S)-1-cyclopentylethyl]…

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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) 2.77 7.44 -35.25 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.77 7.81 -103.49 3 2 2 21 226.408 2 ↓

Analogs

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Popular Name: (4R)-1-[(1S)-1-cyclopentylethyl]-4-ethyl-1,5-diazocane (4R)-1-[(1S)-1-cyclopentylethyl]…

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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 7.63 -31.37 2 2 1 20 239.427 3 ↓
Mid Mid (pH 6-8) 3.51 8.7 -105.38 3 2 2 21 240.435 3 ↓

Analogs

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Popular Name: (4S)-1-[(1S)-1-cyclopentylethyl]-4-ethyl-1,5-diazocane (4S)-1-[(1S)-1-cyclopentylethyl]…

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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 8.33 -32.81 2 2 1 20 239.427 3 ↓
Mid Mid (pH 6-8) 3.51 8.73 -102.39 3 2 2 21 240.435 3 ↓

Analogs

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Popular Name: (3R,6R)-1-[(1S)-1-cyclopentylethyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6R)-1-[(1S)-1-cyclopentyleth…

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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) 3.98 7.86 -31.61 2 2 1 20 253.454 3 ↓
Mid Mid (pH 6-8) 3.98 9.24 -105.52 3 2 2 21 254.462 3 ↓

Analogs

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Popular Name: (3R,6S)-1-[(1S)-1-cyclopentylethyl]-6-ethyl-3-methyl-1,5-diazocane (3R,6S)-1-[(1S)-1-cyclopentyleth…

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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) 3.98 8.42 -32.14 2 2 1 20 253.454 3 ↓
Mid Mid (pH 6-8) 3.98 9.15 -102.87 3 2 2 21 254.462 3 ↓

Analogs

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Popular Name: (3S,7R)-1-[(1S)-1-cyclopentylethyl]-3,7-dimethyl-1,5-diazocane (3S,7R)-1-[(1S)-1-cyclopentyleth…

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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) 3.24 7.96 -35.37 2 2 1 20 239.427 2 ↓
Mid Mid (pH 6-8) 3.24 8.36 -103.59 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (3S,7S)-1-[(1S)-1-cyclopentylethyl]-3,7-dimethyl-1,5-diazocane (3S,7S)-1-[(1S)-1-cyclopentyleth…

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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) 3.24 6.99 -34.09 2 2 1 20 239.427 2 ↓
Mid Mid (pH 6-8) 3.24 8.33 -106.62 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (3R,7R)-1-[(1S)-1-cyclopentylethyl]-3,7-dimethyl-1,5-diazocane (3R,7R)-1-[(1S)-1-cyclopentyleth…

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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) 3.24 7.03 -34.12 2 2 1 20 239.427 2 ↓
Mid Mid (pH 6-8) 3.24 8.37 -106.81 3 2 2 21 240.435 2 ↓

Analogs

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Popular Name: (4S,6R)-1-[(1S)-1-cyclopentylethyl]-4,6-dimethyl-1,5-diazocane (4S,6R)-1-[(1S)-1-cyclopentyleth…

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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) 3.30 8.38 -102.18 3 2 2 21 240.435 2 ↓
Mid Mid (pH 6-8) 3.30 7.05 -30.24 2 2 1 20 239.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-1-[(1S)-1-cyclopentylethyl]-4,6-dimethyl-1,5-diazocane (4S,6S)-1-[(1S)-1-cyclopentyleth…

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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) 3.30 8.21 -101.36 3 2 2 21 240.435 2 ↓
Mid Mid (pH 6-8) 3.30 6.96 -31.63 2 2 1 20 239.427 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-1-[(1S)-1-cyclopentylethyl]-4,6-dimethyl-1,5-diazocane (4R,6R)-1-[(1S)-1-cyclopentyleth…

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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) 3.30 8.3 -101.24 3 2 2 21 240.435 2 ↓
Mid Mid (pH 6-8) 3.30 7.09 -31.56 2 2 1 20 239.427 2 ↓

Parameters Provided:

ring.id = 464420
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 = 464420 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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