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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: (5R)-1-[(1S)-1-cyclohexylethyl]-5-ethyl-1,4-diazepane (5R)-1-[(1S)-1-cyclohexylethyl]-…

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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) 3.74 6.99 -33 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 3.74 7.64 -28.9 2 2 1 16 239.427 3 ↓
Hi High (pH 8-9.5) 3.74 5.85 -0.46 1 2 0 15 238.419 3 ↓

Analogs

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Popular Name: (5S)-1-[(1S)-1-cyclohexylethyl]-5-ethyl-1,4-diazepane (5S)-1-[(1S)-1-cyclohexylethyl]-…

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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) 3.74 7.06 -34.71 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 3.74 7.33 -31.13 2 2 1 16 239.427 3 ↓
Hi High (pH 8-9.5) 3.74 5.87 -0.3 1 2 0 15 238.419 3 ↓

Analogs

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Popular Name: (6R)-1-[(1S)-1-cyclohexylethyl]-6-methyl-1,4-diazepane (6R)-1-[(1S)-1-cyclohexylethyl]-…

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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 5.95 -35.82 2 2 1 20 225.4 2 ↓
Hi High (pH 8-9.5) 3.00 6.53 -27.97 2 2 1 16 225.4 2 ↓
Hi High (pH 8-9.5) 3.00 4.78 -0.73 1 2 0 15 224.392 2 ↓

Analogs

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Popular Name: (6S)-1-[(1S)-1-cyclohexylethyl]-6-methyl-1,4-diazepane (6S)-1-[(1S)-1-cyclohexylethyl]-…

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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 5.97 -36.91 2 2 1 20 225.4 2 ↓
Hi High (pH 8-9.5) 3.00 6.18 -30.47 2 2 1 16 225.4 2 ↓
Hi High (pH 8-9.5) 3.00 4.61 -0.48 1 2 0 15 224.392 2 ↓

Analogs

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

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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) 3.21 6.19 -33.56 2 2 1 20 225.4 2 ↓
Hi High (pH 8-9.5) 3.21 5.08 -0.61 1 2 0 15 224.392 2 ↓
Mid Mid (pH 6-8) 3.21 6.84 -28.6 2 2 1 16 225.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-1-[(1S)-1-cyclohexylethyl]-5-methyl-1,4-diazepane (5S)-1-[(1S)-1-cyclohexylethyl]-…

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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) 3.21 6.39 -34.68 2 2 1 20 225.4 2 ↓
Hi High (pH 8-9.5) 3.21 5.09 -0.38 1 2 0 15 224.392 2 ↓
Mid Mid (pH 6-8) 3.21 6.33 -31.1 2 2 1 16 225.4 2 ↓

Analogs

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

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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) 4.28 7.06 -33.86 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 4.28 7.48 -29 2 2 1 16 253.454 4 ↓
Hi High (pH 8-9.5) 4.28 5.88 -0.44 1 2 0 15 252.446 4 ↓

Analogs

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Popular Name: (5S)-1-[(1S)-1-cyclohexylpropyl]-5-ethyl-1,4-diazepane (5S)-1-[(1S)-1-cyclohexylpropyl]…

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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) 4.28 7.73 -35.04 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 4.28 7.77 -30.93 2 2 1 16 253.454 4 ↓
Hi High (pH 8-9.5) 4.28 6.53 0.03 1 2 0 15 252.446 4 ↓

Analogs

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Popular Name: 5-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]sulfonyl]pentanenitrile 5-[[4-(cyclohexylmethyl)-1,4-dia…

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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) 2.40 8.84 -56.64 1 5 1 66 342.529 7 ↓
Hi High (pH 8-9.5) 2.40 7.17 -13.68 0 5 0 64 341.521 7 ↓

Analogs

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Popular Name: ethyl 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) 1.77 11.06 -52.87 2 8 1 89 412.551 10 ↓

Analogs

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Popular Name: ethyl 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) 1.77 11.05 -53.1 2 8 1 89 412.551 10 ↓

Analogs

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Popular Name: ethyl 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) 2.99 9.55 -37.5 1 4 1 34 297.463 7 ↓
Hi High (pH 8-9.5) 2.99 8.01 -4.1 0 4 0 33 296.455 7 ↓
Lo Low (pH 4.5-6) 2.99 11.57 -118.6 2 4 2 35 298.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]pentyl]urea [(1R)-1-[4-(cyclohexylmethyl)-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) 3.10 8.35 -49.52 4 6 1 80 353.531 7 ↓
Hi High (pH 8-9.5) 3.10 6.85 -15.51 3 6 0 79 352.523 7 ↓

Parameters Provided:

ring.id = 221843
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 = 221843 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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