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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: (2R)-2-methyl-1-(2-pyridylmethyl)-1,4-diazepane (2R)-2-methyl-1-(2-pyridylmethyl…

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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) 0.47 3.82 -30.77 2 3 1 29 206.313 2 ↓
Lo Low (pH 4.5-6) 0.47 3.66 -82.64 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-(2-pyridylmethyl)-1,4-diazepane (2S)-2-methyl-1-(2-pyridylmethyl…

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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) 0.47 4.38 -27.47 2 3 1 29 206.313 2 ↓
Lo Low (pH 4.5-6) 0.47 3.3 -83.7 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: (7R)-7-methyl-1-(2-pyridylmethyl)-1,4-diazepane (7R)-7-methyl-1-(2-pyridylmethyl…

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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) 0.47 3.7 -28.41 2 3 1 29 206.313 2 ↓
Lo Low (pH 4.5-6) 0.47 3.71 -86.13 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: (7S)-7-methyl-1-(2-pyridylmethyl)-1,4-diazepane (7S)-7-methyl-1-(2-pyridylmethyl…

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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) 0.47 4.07 -29.87 2 3 1 29 206.313 2 ↓
Lo Low (pH 4.5-6) 0.47 3.34 -84.2 3 3 2 34 207.321 2 ↓

Analogs

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Popular Name: methyl 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) 1.78 6.21 -33.85 1 6 1 56 308.402 4 ↓
Hi High (pH 8-9.5) 1.78 5.74 -10.34 0 6 0 55 307.394 4 ↓
Mid Mid (pH 6-8) 1.78 6.71 -38.58 1 6 1 56 308.402 4 ↓

Analogs

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Popular Name: 1-[4-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-propan-1-one 1-[4-[(4-methoxy-3,5-dimethyl-2-…

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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) 2.96 7.57 -34.18 1 5 1 47 334.484 4 ↓
Hi High (pH 8-9.5) 2.96 7.12 -12.17 0 5 0 46 333.476 4 ↓
Mid Mid (pH 6-8) 2.96 8.1 -40.98 1 5 1 47 334.484 4 ↓

Analogs

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Popular Name: 3-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(6-methoxy-2-pyridyl)methy…

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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) 0.21 2.39 -92.14 4 5 2 57 280.416 6 ↓
Hi High (pH 8-9.5) 0.21 0.38 -46.67 3 5 1 56 279.408 6 ↓
Lo Low (pH 4.5-6) 0.21 2.22 -111.08 4 5 2 57 280.416 6 ↓

Analogs

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Popular Name: 2-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(6-methoxy-2-pyridyl)methy…

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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) -0.06 1.63 -95.6 4 5 2 57 266.389 5 ↓
Hi High (pH 8-9.5) -0.06 -0.38 -46.94 3 5 1 56 265.381 5 ↓

Analogs

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Popular Name: 4-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]butan-1-amine 4-[4-[(6-methoxy-2-pyridyl)methy…

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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) 0.48 3.18 -88.63 4 5 2 57 294.443 7 ↓
Hi High (pH 8-9.5) 0.48 1.18 -46.02 3 5 1 56 293.435 7 ↓
Lo Low (pH 4.5-6) 0.48 5.02 -191.49 5 5 3 59 295.451 7 ↓

Analogs

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Popular Name: (2S)-3-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]-2-methyl-propan-1-amine (2S)-3-[4-[(6-methoxy-2-pyridyl)…

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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) 0.68 1.45 -45.71 3 5 1 56 293.435 6 ↓
Mid Mid (pH 6-8) 0.68 3.25 -92.6 4 5 2 57 294.443 6 ↓
Lo Low (pH 4.5-6) 0.68 3.13 -106.15 4 5 2 57 294.443 6 ↓

Analogs

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Popular Name: (2R)-3-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]-2-methyl-propan-1-amine (2R)-3-[4-[(6-methoxy-2-pyridyl)…

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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) 0.68 1.51 -45.88 3 5 1 56 293.435 6 ↓
Mid Mid (pH 6-8) 0.68 3.31 -90.42 4 5 2 57 294.443 6 ↓
Lo Low (pH 4.5-6) 0.68 3.14 -105.94 4 5 2 57 294.443 6 ↓

Analogs

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Popular Name: 2-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]acetic 2-[4-[(6-methoxy-2-pyridyl)methy…

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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) -0.54 4.11 -32.72 1 6 0 70 279.34 5 ↓
Lo Low (pH 4.5-6) -0.54 4.37 -55.96 1 6 0 70 279.34 5 ↓

Analogs

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Popular Name: 2-[4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepan-1-yl]ethanol 2-[4-[(6-methoxy-2-pyridyl)methy…

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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) 0.50 1.19 -36.15 2 5 1 50 266.365 5 ↓

Analogs

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Popular Name: 1-(2-chloroethyl)-4-[(6-methoxy-2-pyridyl)methyl]-1,4-diazepane 1-(2-chloroethyl)-4-[(6-methoxy-…

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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) 1.74 4.87 -37.43 1 4 1 30 284.811 5 ↓
Hi High (pH 8-9.5) 1.74 2.86 -5.34 0 4 0 29 283.803 5 ↓

Analogs

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Popular Name: 1-[4-[(5-ethyl-2-pyridyl)methyl]-1,4-diazepan-1-yl]-2-methoxy-ethanone 1-[4-[(5-ethyl-2-pyridyl)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) 0.96 8.48 -45.71 1 5 1 47 292.403 5 ↓
Mid Mid (pH 6-8) 0.96 6.99 -36.27 1 5 1 47 292.403 5 ↓
Mid Mid (pH 6-8) 0.96 6.63 -14.96 0 5 0 46 291.395 5 ↓

Parameters Provided:

ring.id = 27691
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 = 27691 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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