UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-4-[[(3S)-3-ethyl-3-piperidyl]methyl]-2-methyl-1,4-oxazepane (2R)-4-[[(3S)-3-ethyl-3-piperidy…

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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) 1.61 4.78 -39.56 2 3 1 29 241.399 3 ↓
Mid Mid (pH 6-8) 1.61 6.27 -97.43 3 3 2 30 242.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[[(3R)-3-ethyl-3-piperidyl]methyl]-2-methyl-1,4-oxazepane (2R)-4-[[(3R)-3-ethyl-3-piperidy…

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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) 1.61 4.7 -39.55 2 3 1 29 241.399 3 ↓
Mid Mid (pH 6-8) 1.61 6.16 -110.61 3 3 2 30 242.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-4-[[(3R)-3-methyl-3-piperidyl]methyl]-1,4-oxazepane (2R)-2-methyl-4-[[(3R)-3-methyl-…

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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) 1.27 4.8 -38.88 2 3 1 29 227.372 2 ↓
Mid Mid (pH 6-8) 1.27 6.02 -97.69 3 3 2 30 228.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-4-[[(3R)-3-methyl-3-piperidyl]methyl]-1,4-oxazepane (2S)-2-methyl-4-[[(3R)-3-methyl-…

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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) 1.27 4.12 -40.05 2 3 1 29 227.372 2 ↓
Mid Mid (pH 6-8) 1.27 5.49 -100.22 3 3 2 30 228.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-4-[[(3S)-3-propyl-3-piperidyl]methyl]-1,4-oxazepane (2R)-2-methyl-4-[[(3S)-3-propyl-…

Find On: PubMed — Wikipedia — Google

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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) 2.17 5.52 -40.23 2 3 1 29 255.426 4 ↓
Mid Mid (pH 6-8) 2.17 7.01 -99.51 3 3 2 30 256.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-4-[[(3R)-3-propyl-3-piperidyl]methyl]-1,4-oxazepane (2R)-2-methyl-4-[[(3R)-3-propyl-…

Find On: PubMed — Wikipedia — Google

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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) 2.17 5.81 -40.49 2 3 1 29 255.426 4 ↓
Mid Mid (pH 6-8) 2.17 6.89 -104.86 3 3 2 30 256.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-ethyl-3-piperidyl]methyl]-1,4-oxazepane 4-[[(3S)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

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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) 1.25 3.88 -38.58 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.25 5.41 -103.03 3 3 2 30 228.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-ethyl-3-piperidyl]methyl]-1,4-oxazepane 4-[[(3R)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.25 3.97 -39.21 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.25 5.43 -109.42 3 3 2 30 228.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-methyl-3-piperidyl]methyl]-1,4-oxazepane 4-[[(3S)-3-methyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.91 3.38 -38.27 2 3 1 29 213.345 2 ↓
Mid Mid (pH 6-8) 0.91 4.82 -100.67 3 3 2 30 214.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-methyl-3-piperidyl]methyl]-1,4-oxazepane 4-[[(3R)-3-methyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.91 3.41 -39.22 2 3 1 29 213.345 2 ↓
Mid Mid (pH 6-8) 0.91 4.9 -96.81 3 3 2 30 214.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-propyl-3-piperidyl]methyl]-1,4-oxazepane 4-[[(3S)-3-propyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.80 4.49 -40.37 2 3 1 29 241.399 4 ↓
Mid Mid (pH 6-8) 1.80 6 -98.38 3 3 2 30 242.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-propyl-3-piperidyl]methyl]-1,4-oxazepane 4-[[(3R)-3-propyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.80 4.6 -39.49 2 3 1 29 241.399 4 ↓
Mid Mid (pH 6-8) 1.80 6.05 -110.03 3 3 2 30 242.407 4 ↓

Parameters Provided:

ring.id = 294936
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 = 294936 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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