UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31891673
31891673
36770255
36770255
36770256
36770256
36787651
36787651
36787652
36787652

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Popular Name: MFCD11506629 MFCD11506629

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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) 3.32 0.72 -74.56 1 4 0 54 263.337 5 ↓

Analogs

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Popular Name: 1-[2-[2-(azepan-1-yl)ethoxy]phenyl]-N-methyl-methanamine 1-[2-[2-(azepan-1-yl)ethoxy]phen…

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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) 2.95 8.59 -96.88 3 3 2 30 264.413 6 ↓
Hi High (pH 8-9.5) 2.95 6.67 -34.44 2 3 1 29 263.405 6 ↓

Analogs

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Popular Name: N-[[2-[2-(azepan-1-yl)ethoxy]phenyl]methyl]ethanamine N-[[2-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.32 9.46 -96.67 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 3.32 7.54 -33.4 2 3 1 29 277.432 7 ↓

Analogs

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Popular Name: N-[[2-[2-(azepan-1-yl)ethoxy]phenyl]methyl]propan-1-amine N-[[2-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.83 10.21 -98.16 3 3 2 30 292.467 8 ↓
Hi High (pH 8-9.5) 3.83 8.29 -34.09 2 3 1 29 291.459 8 ↓

Analogs

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Popular Name: N-[[2-[2-(azepan-1-yl)ethoxy]phenyl]methyl]propan-2-amine N-[[2-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.62 9.98 -95.94 3 3 2 30 292.467 7 ↓
Hi High (pH 8-9.5) 3.62 8.06 -31.77 2 3 1 29 291.459 7 ↓

Analogs

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Popular Name: 1-[3-[2-(azepan-1-yl)ethoxy]phenyl]-N-methyl-methanamine 1-[3-[2-(azepan-1-yl)ethoxy]phen…

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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 8.53 -84.47 3 3 2 30 264.413 6 ↓
Hi High (pH 8-9.5) 2.97 6.62 -38.21 2 3 1 29 263.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[2-(azepan-1-yl)ethoxy]phenyl]methyl]ethanamine N-[[3-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.35 9.38 -82.7 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 3.35 7.25 -37.24 2 3 1 29 277.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[2-(azepan-1-yl)ethoxy]phenyl]methyl]propan-1-amine N-[[3-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.85 10.13 -83.92 3 3 2 30 292.467 8 ↓
Hi High (pH 8-9.5) 3.85 8 -38.13 2 3 1 29 291.459 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[2-(azepan-1-yl)ethoxy]phenyl]methyl]propan-2-amine N-[[3-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.64 9.92 -82.78 3 3 2 30 292.467 7 ↓
Hi High (pH 8-9.5) 3.64 8.01 -35.74 2 3 1 29 291.459 7 ↓

Analogs

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Popular Name: 1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-N-methyl-methanamine 1-[4-[2-(azepan-1-yl)ethoxy]phen…

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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 8.52 -81.92 3 3 2 30 264.413 6 ↓
Hi High (pH 8-9.5) 3.00 6.39 -40.07 2 3 1 29 263.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]ethanamine N-[[4-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.37 9.38 -81.44 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 3.37 7.25 -39.28 2 3 1 29 277.432 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]propan-1-amine N-[[4-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.88 10.13 -82.7 3 3 2 30 292.467 8 ↓
Hi High (pH 8-9.5) 3.88 8 -40.09 2 3 1 29 291.459 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]propan-2-amine N-[[4-[2-(azepan-1-yl)ethoxy]phe…

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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) 3.67 9.91 -80.56 3 3 2 30 292.467 7 ↓
Hi High (pH 8-9.5) 3.67 7.78 -37.72 2 3 1 29 291.459 7 ↓

Analogs

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Popular Name: 1-(2-phenoxyethyl)azepane 1-(2-phenoxyethyl)azepane

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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) 3.44 8.6 -33.66 1 2 1 14 220.336 4 ↓
Hi High (pH 8-9.5) 3.44 6.48 -3.71 0 2 0 12 219.328 4 ↓

Parameters Provided:

ring.id = 55335
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 = 55335 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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