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Analogs

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Popular Name: N-isopropyl-2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]acetamide N-isopropyl-2-[4-(4-methoxypyrim…

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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) 1.60 4.36 -44.54 2 7 1 72 308.406 5 ↓
Hi High (pH 8-9.5) 1.60 2.44 -13.4 1 7 0 71 307.398 5 ↓

Analogs

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Popular Name: 1-(4-methoxypyrimidin-2-yl)-1,4-diazepane 1-(4-methoxypyrimidin-2-yl)-1,4-…

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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) 0.72 4.59 -42.39 2 5 1 55 209.273 2 ↓
Lo Low (pH 4.5-6) 0.72 4.88 -96.34 3 5 2 56 210.281 2 ↓

Analogs

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Popular Name: 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)acetamide 2-[4-(4-methoxypyrimidin-2-yl)-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) 0.57 5.19 -52.55 3 9 1 101 323.377 4 ↓
Hi High (pH 8-9.5) 0.57 3.49 -21.12 2 9 0 100 322.369 4 ↓
Lo Low (pH 4.5-6) 0.57 5.49 -105.79 4 9 2 102 324.385 4 ↓

Analogs

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Popular Name: 1-pyrimidin-2-yl-4-(2,2,2-trifluoroethyl)-1,4-diazepane 1-pyrimidin-2-yl-4-(2,2,2-triflu…

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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) 1.84 7.48 -6.46 0 4 0 32 260.263 3 ↓

Analogs

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Popular Name: (2R)-1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methyl-butan-1-one (2R)-1-[4-(4-methoxypyrimidin-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) 2.26 7.77 -9.41 0 6 0 59 292.383 4 ↓
Lo Low (pH 4.5-6) 2.26 8.13 -41.47 1 6 1 60 293.391 4 ↓

Analogs

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Popular Name: (2S)-1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methyl-butan-1-one (2S)-1-[4-(4-methoxypyrimidin-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) 2.26 7.73 -9.26 0 6 0 59 292.383 4 ↓
Lo Low (pH 4.5-6) 2.26 8.11 -41.34 1 6 1 60 293.391 4 ↓

Analogs

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Popular Name: 3-(2-methoxyethoxy)-1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one 3-(2-methoxyethoxy)-1-[4-(4-meth…

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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) 0.69 5.94 -10.65 0 8 0 77 338.408 8 ↓
Lo Low (pH 4.5-6) 0.69 6.33 -41.46 1 8 1 78 339.416 8 ↓

Analogs

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Popular Name: N,N-diethyl-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetamide N,N-diethyl-2-(4-pyrimidin-2-yl-…

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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) 1.02 10.29 -37.72 1 6 1 54 292.407 5 ↓
Hi High (pH 8-9.5) 1.02 8.55 -11.43 0 6 0 53 291.399 5 ↓

Analogs

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Popular Name: (2R)-N-(isobutylcarbamoyl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propanamide (2R)-N-(isobutylcarbamoyl)-2-(4-…

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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) 1.12 9.08 -55.48 3 8 1 92 349.459 5 ↓
Hi High (pH 8-9.5) 1.12 7.61 -20.25 2 8 0 90 348.451 5 ↓

Analogs

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Popular Name: (2S)-N-(isobutylcarbamoyl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propanamide (2S)-N-(isobutylcarbamoyl)-2-(4-…

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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) 1.12 9.23 -46.31 3 8 1 92 349.459 5 ↓
Hi High (pH 8-9.5) 1.12 7.53 -19.13 2 8 0 90 348.451 5 ↓

Analogs

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Popular Name: 2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol 2-[4-(5-bromopyrimidin-2-yl)-1,4…

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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) 1.46 6.18 -33.97 2 5 1 54 302.196 3 ↓

Analogs

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Popular Name: 1-(5-bromopyrimidin-2-yl)-4-methyl-1,4-diazepane 1-(5-bromopyrimidin-2-yl)-4-meth…

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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) 2.09 8.76 -36.76 1 4 1 33 272.17 1 ↓
Mid Mid (pH 6-8) 2.09 6.76 -4.01 0 4 0 32 271.162 1 ↓

Analogs

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Popular Name: 1-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone 1-[4-(5-bromopyrimidin-2-yl)-1,4…

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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) 1.45 7.83 -9.26 0 5 0 49 299.172 1 ↓

Analogs

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Popular Name: 1-isopropyl-4-pyrimidin-2-yl-1,4-diazepane 1-isopropyl-4-pyrimidin-2-yl-1,4…

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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) 1.59 9.12 -33.85 1 4 1 33 221.328 2 ↓
Mid Mid (pH 6-8) 1.59 7.38 -5.61 0 4 0 32 220.32 2 ↓

Parameters Provided:

ring.id = 11223
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 = 11223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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