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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 2-[4-[(1-isopropylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic 2-[4-[(1-isopropylpyrazol-3-yl)m…

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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) -0.34 6.56 -32.3 1 6 0 66 280.372 5 ↓
Lo Low (pH 4.5-6) -0.34 6.83 -53.82 1 6 0 66 280.372 5 ↓

Analogs

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Popular Name: 3-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[[1-[(1R)-1-methylpropyl]py…

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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) 0.91 5.38 -86.44 4 5 2 53 295.475 7 ↓
Mid Mid (pH 6-8) 0.91 5.36 -105.44 4 5 2 53 295.475 7 ↓
Mid Mid (pH 6-8) 0.91 3.3 -45.64 3 5 1 52 294.467 7 ↓

Analogs

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Popular Name: 3-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[[1-[(1S)-1-methylpropyl]py…

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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) 0.91 5.36 -86.58 4 5 2 53 295.475 7 ↓
Mid Mid (pH 6-8) 0.91 5.34 -105.68 4 5 2 53 295.475 7 ↓
Mid Mid (pH 6-8) 0.91 3.28 -45.76 3 5 1 52 294.467 7 ↓

Analogs

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Popular Name: 2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[[1-[(1R)-1-methylpropyl]py…

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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) 0.64 2.51 -46.09 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.64 4.59 -115.61 4 5 2 53 281.448 6 ↓
Mid Mid (pH 6-8) 0.64 4.61 -90.43 4 5 2 53 281.448 6 ↓

Analogs

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Popular Name: 2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[[1-[(1S)-1-methylpropyl]py…

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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) 0.64 2.49 -46.2 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.64 4.18 -33.7 3 5 1 52 280.44 6 ↓
Mid Mid (pH 6-8) 0.64 4.57 -115.89 4 5 2 53 281.448 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic 2-[4-[[1-[(1R)-1-methylpropyl]py…

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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) 0.17 7.19 -32.15 1 6 0 66 294.399 6 ↓
Lo Low (pH 4.5-6) 0.17 7.46 -53.7 1 6 0 66 294.399 6 ↓

Analogs

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Popular Name: 2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic 2-[4-[[1-[(1S)-1-methylpropyl]py…

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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) 0.17 7.26 -35.58 1 6 0 66 294.399 6 ↓
Lo Low (pH 4.5-6) 0.17 7.35 -57.18 1 6 0 66 294.399 6 ↓

Analogs

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Popular Name: 2-[4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]ethanol 2-[4-[[1-(1-ethylpropyl)pyrazol-…

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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) 1.70 4.98 -33.99 2 5 1 46 295.451 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]ethanol 2-[4-[[1-[(1R)-1-methylpropyl]py…

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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) 1.20 4 -33.16 2 5 1 46 281.424 6 ↓
Lo Low (pH 4.5-6) 1.20 6.12 -103.48 3 5 2 47 282.432 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepan-1-yl]ethanol 2-[4-[[1-[(1S)-1-methylpropyl]py…

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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) 1.20 3.98 -33.34 2 5 1 46 281.424 6 ↓
Lo Low (pH 4.5-6) 1.20 6.1 -103.55 3 5 2 47 282.432 6 ↓

Analogs

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Popular Name: 1-(2-chloroethyl)-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-1,4-diazepane 1-(2-chloroethyl)-4-[[1-(1-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) 2.94 6.9 -5.23 0 4 0 24 312.889 7 ↓
Mid Mid (pH 6-8) 2.94 8.74 -38.24 1 4 1 26 313.897 7 ↓
Mid Mid (pH 6-8) 2.94 8.67 -33.14 1 4 1 26 313.897 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloroethyl)-4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepane 1-(2-chloroethyl)-4-[[1-[(1R)-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) 2.44 5.77 -5.68 0 4 0 24 298.862 6 ↓
Mid Mid (pH 6-8) 2.44 7.85 -37.33 1 4 1 26 299.87 6 ↓
Mid Mid (pH 6-8) 2.44 7.86 -33.82 1 4 1 26 299.87 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-chloroethyl)-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1,4-diazepane 1-(2-chloroethyl)-4-[[1-[(1S)-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) 2.44 5.75 -5.65 0 4 0 24 298.862 6 ↓
Mid Mid (pH 6-8) 2.44 7.84 -33.95 1 4 1 26 299.87 6 ↓
Mid Mid (pH 6-8) 2.44 7.83 -37.48 1 4 1 26 299.87 6 ↓

Parameters Provided:

ring.id = 513166
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 = 513166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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