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Analogs

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Popular Name: 1-[4-(2,5,6-trimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]hexan-1-one 1-[4-(2,5,6-trimethylpyrimidin-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) 3.07 -0.04 -11.47 0 5 0 49 318.465 5 ↓

Analogs

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Popular Name: 2-[4-(2-amino-6-chloro-pyrimidin-4-yl)-1,4-diazepan-1-yl]-N-isopropyl-acetamide 2-[4-(2-amino-6-chloro-pyrimidin…

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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) 1.50 5.25 -48.7 4 7 1 89 327.84 4 ↓
Hi High (pH 8-9.5) 1.50 3.04 -12.83 3 7 0 87 326.832 4 ↓

Analogs

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Popular Name: 1-(6-chloropyrimidin-4-yl)-4-methyl-1,4-diazepane 1-(6-chloropyrimidin-4-yl)-4-met…

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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) 1.42 7.59 -39.76 1 4 1 33 227.719 1 ↓
Hi High (pH 8-9.5) 1.42 5.58 -4.85 0 4 0 32 226.711 1 ↓

Analogs

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Popular Name: 1-(2-chloro-6-methyl-pyrimidin-4-yl)-4-methyl-1,4-diazepane 1-(2-chloro-6-methyl-pyrimidin-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) 1.84 7.62 -45.12 1 4 1 33 241.746 1 ↓
Mid Mid (pH 6-8) 1.84 5.63 -6.44 0 4 0 32 240.738 1 ↓

Analogs

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Popular Name: 1-[4-(2-chloro-6-methyl-pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone 1-[4-(2-chloro-6-methyl-pyrimidi…

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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 6.64 -10.54 0 5 0 49 268.748 1 ↓

Analogs

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Popular Name: 1-(6-chloro-2-methyl-pyrimidin-4-yl)-4-methyl-1,4-diazepane 1-(6-chloro-2-methyl-pyrimidin-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) 1.51 7.62 -41.89 1 4 1 33 241.746 1 ↓
Mid Mid (pH 6-8) 1.51 5.62 -5.08 0 4 0 32 240.738 1 ↓

Analogs

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Popular Name: 1-[4-(6-chloro-2-methyl-pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone 1-[4-(6-chloro-2-methyl-pyrimidi…

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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) 0.87 6.61 -10.03 0 5 0 49 268.748 1 ↓

Analogs

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

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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) -0.11 4.99 -46.83 2 4 1 46 193.274 1 ↓
Hi High (pH 8-9.5) -0.11 3.68 -6.15 1 4 0 41 192.266 1 ↓
Mid Mid (pH 6-8) -0.11 5.43 -89.57 3 4 2 47 194.282 1 ↓

Analogs

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Popular Name: 3-[4-(2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine 3-[4-(2-methylpyrimidin-4-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) -0.44 4.14 -48.26 3 5 1 60 250.37 4 ↓
Mid Mid (pH 6-8) -0.44 6.38 -171.06 5 5 3 62 252.386 4 ↓
Mid Mid (pH 6-8) -0.44 5.94 -116.48 4 5 2 61 251.378 4 ↓

Analogs

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Popular Name: 2-[4-(2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanamine 2-[4-(2-methylpyrimidin-4-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) -0.71 3.38 -49.17 3 5 1 60 236.343 3 ↓
Mid Mid (pH 6-8) -0.71 5.6 -183.01 5 5 3 62 238.359 3 ↓
Mid Mid (pH 6-8) -0.71 5.16 -127.05 4 5 2 61 237.351 3 ↓

Analogs

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Popular Name: 4-[4-(2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-amine 4-[4-(2-methylpyrimidin-4-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) -0.17 6.72 -107.58 4 5 2 61 265.405 5 ↓
Mid Mid (pH 6-8) -0.17 7.16 -161.89 5 5 3 62 266.413 5 ↓
Mid Mid (pH 6-8) -0.17 4.92 -47.32 3 5 1 60 264.397 5 ↓

Analogs

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

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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) 0.04 5.27 -47.8 3 5 1 60 264.397 4 ↓
Mid Mid (pH 6-8) 0.04 7.14 -168.36 5 5 3 62 266.413 4 ↓
Mid Mid (pH 6-8) 0.04 6.69 -112.83 4 5 2 61 265.405 4 ↓

Analogs

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Popular Name: 5-[4-(2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]pentan-1-amine 5-[4-(2-methylpyrimidin-4-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) 0.34 7.5 -101.88 4 5 2 61 279.432 6 ↓
Hi High (pH 8-9.5) 0.34 5.7 -46.64 3 5 1 60 278.424 6 ↓
Mid Mid (pH 6-8) 0.34 7.94 -155.42 5 5 3 62 280.44 6 ↓

Analogs

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Popular Name: (3S)-3-[4-(2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]pentan-1-amine (3S)-3-[4-(2-methylpyrimidin-4-y…

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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) 0.43 5.48 -49.14 3 5 1 60 278.424 5 ↓
Mid Mid (pH 6-8) 0.43 7.15 -172.17 5 5 3 62 280.44 5 ↓
Mid Mid (pH 6-8) 0.43 6.71 -118.44 4 5 2 61 279.432 5 ↓

Analogs

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Popular Name: (3R)-3-[4-(2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]pentan-1-amine (3R)-3-[4-(2-methylpyrimidin-4-y…

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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) 0.43 5.18 -43.13 3 5 1 60 278.424 5 ↓
Mid Mid (pH 6-8) 0.43 7.12 -177.31 5 5 3 62 280.44 5 ↓
Mid Mid (pH 6-8) 0.43 6.67 -108.52 4 5 2 61 279.432 5 ↓

Analogs

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Popular Name: 1-{4-nitrophenyl}-4-(4-methoxybenzoyl)piperazine 1-{4-nitrophenyl}-4-(4-methoxybe…

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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) 1.34 8.21 -45.42 4 6 1 75 265.385 4 ↓
Hi High (pH 8-9.5) 1.34 6.9 -7.23 3 6 0 70 264.377 4 ↓
Mid Mid (pH 6-8) 1.34 8.38 -87.99 5 6 2 76 266.393 4 ↓

Analogs

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Popular Name: 2-[4-(6-chloro-2-methyl-pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol 2-[4-(6-chloro-2-methyl-pyrimidi…

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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) 0.88 5.04 -39.17 2 5 1 54 271.772 3 ↓

Analogs

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Popular Name: 2-[4-(2-amino-6-chloro-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide 2-[4-(2-amino-6-chloro-pyrimidin…

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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) -0.04 3.84 -44.71 5 7 1 103 285.759 3 ↓
Hi High (pH 8-9.5) -0.04 2.22 -10.79 4 7 0 101 284.751 3 ↓

Analogs

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Popular Name: 2-[4-(2-amino-6-methyl-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide 2-[4-(2-amino-6-methyl-pyrimidin…

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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) -0.62 3.99 -45.64 5 7 1 103 265.341 3 ↓
Hi High (pH 8-9.5) -0.62 2.38 -12.34 4 7 0 101 264.333 3 ↓
Mid Mid (pH 6-8) -0.62 4.34 -93.48 6 7 2 104 266.349 3 ↓

Parameters Provided:

ring.id = 3069
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 = 3069 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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