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Analogs

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Popular Name: 2-[4-(3-amino-1-methyl-pyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]acetamide 2-[4-(3-amino-1-methyl-pyrazol-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) -1.87 -1.44 -51.54 5 9 1 129 317.395 4 ↓
Hi High (pH 8-9.5) -1.87 -3.4 -17.85 4 9 0 128 316.387 4 ↓

Analogs

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Popular Name: 4-[[4-(2-methoxyethyl)-1,4-diazepan-1-yl]sulfonyl]-1-methyl-pyrazol-3-amine 4-[[4-(2-methoxyethyl)-1,4-diaze…

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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 1.53 -44.76 3 8 1 95 318.423 5 ↓

Analogs

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Popular Name: 1-[4-(3-amino-1-methyl-pyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one 1-[4-(3-amino-1-methyl-pyrazol-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) -0.40 1.92 -20.27 2 8 0 102 315.399 3 ↓

Analogs

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Popular Name: 1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane 1-[(5-methyl-1H-pyrazol-4-yl)sul…

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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) -0.65 -0.39 -50.87 3 6 1 83 245.328 2 ↓

Analogs

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Popular Name: 3-[4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propan-1-amine 3-[4-[(5-methyl-1H-pyrazol-4-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) -0.98 -1.36 -54.51 4 7 1 97 302.424 5 ↓
Mid Mid (pH 6-8) -0.98 0.64 -121 5 7 2 98 303.432 5 ↓

Analogs

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Popular Name: 2-[4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]ethanamine 2-[4-[(5-methyl-1H-pyrazol-4-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) -1.25 -2.13 -55.34 4 7 1 97 288.397 4 ↓
Lo Low (pH 4.5-6) -1.25 -0.13 -131.78 5 7 2 98 289.405 4 ↓

Analogs

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Popular Name: 4-[4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]butan-1-amine 4-[4-[(5-methyl-1H-pyrazol-4-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) -0.71 1.42 -113.07 5 7 2 98 317.459 6 ↓
Hi High (pH 8-9.5) -0.71 -0.58 -52.28 4 7 1 97 316.451 6 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-[4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]propan-1-amine (2S)-2-methyl-3-[4-[(5-methyl-1H…

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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 0.32 -56.04 4 7 1 97 316.451 5 ↓
Mid Mid (pH 6-8) -0.50 1.82 -125.28 5 7 2 98 317.459 5 ↓

Analogs

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Popular Name: 1-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane 1-methyl-4-[(5-methyl-1H-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) -0.06 1.81 -46.82 2 6 1 70 259.355 2 ↓
Hi High (pH 8-9.5) -0.06 -0.27 -10.55 1 6 0 69 258.347 2 ↓

Analogs

42291978
42291978

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Popular Name: N,N-dimethyl-2-[4-(1H-pyrazol-4-ylsulfonyl)-1,4-diazepan-1-yl]acetamide N,N-dimethyl-2-[4-(1H-pyrazol-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) -1.37 1.69 -49.9 2 8 1 91 316.407 4 ↓
Hi High (pH 8-9.5) -1.37 -0.21 -15.6 1 8 0 90 315.399 4 ↓

Analogs

38102170
38102170
42291978
42291978
48904225
48904225
48907085
48907085
49334863
49334863

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Popular Name: 2-[4-(1H-pyrazol-4-ylsulfonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(1H-pyrazol-4-ylsulfonyl)-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) -1.55 -1.76 -49.63 4 8 1 114 288.353 4 ↓
Hi High (pH 8-9.5) -1.55 -3.71 -16.22 3 8 0 112 287.345 4 ↓

Analogs

37038031
37038031
37039119
37039119
21949891
21949891

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Popular Name: 2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(3,5-dimethyl-1H-pyrazol-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) -1.10 -0.31 -47.1 4 8 1 114 316.407 4 ↓
Hi High (pH 8-9.5) -1.10 -2.04 -13.83 3 8 0 112 315.399 4 ↓

Analogs

19680077
19680077
37038031
37038031
21949891
21949891

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[(5-methyl-1H-pyrazol-4-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) -1.32 -0.9 -50.01 4 8 1 114 302.38 4 ↓
Hi High (pH 8-9.5) -1.32 -2.59 -15.63 3 8 0 112 301.372 4 ↓

Analogs

42291978
42291978
48904225
48904225
48907085
48907085
37038031
37038031
37840394
37840394

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-4-(1H-pyrazol-4-ylsulfonyl)-1,4-diazepane 1-(2-methoxyethyl)-4-(1H-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) -0.29 1.26 -44.47 2 7 1 80 289.381 5 ↓

Analogs

37039119
37039119
21949891
21949891
37038031
37038031

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(2-methoxyethyl)-1,4-diazepane 1-[(3,5-dimethyl-1H-pyrazol-4-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) 0.15 2.68 -42.32 2 7 1 80 317.435 5 ↓

Analogs

37039119
37039119
21949891
21949891
37038031
37038031

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-methoxyethyl)-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane 1-(2-methoxyethyl)-4-[(5-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) -0.07 1.66 -44.49 2 7 1 80 303.408 5 ↓

Parameters Provided:

ring.id = 17021
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 = 17021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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