UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36163670
36163670
37842143
37842143
37842377
37842377
42690526
42690526

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Popular Name: 1,4-diazepan-1-yl-(3,5-dimethyl-1H-pyrazol-4-yl)methanone 1,4-diazepan-1-yl-(3,5-dimethyl-…

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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) -0.78 3.01 -49.84 3 5 1 66 223.3 1 ↓

Analogs

37504542
37504542
37841470
37841470
37841859
37841859
37842140
37842140
37842172
37842172

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Popular Name: (4-methyl-1,4-diazepan-1-yl)-(1H-pyrazol-4-yl)methanone (4-methyl-1,4-diazepan-1-yl)-(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) -0.62 3.97 -44.27 2 5 1 53 209.273 1 ↓

Analogs

37842143
37842143
37842377
37842377
42690526
42690526
36163466
36163466

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Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (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) -0.18 5.19 -44.87 2 5 1 53 237.327 1 ↓

Analogs

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Popular Name: [4-(3-aminopropyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-(3-aminopropyl)-1,4-diazepan-…

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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 0.88 -54.49 4 6 1 80 252.342 4 ↓
Mid Mid (pH 6-8) -1.55 2.68 -118.46 5 6 2 81 253.35 4 ↓

Analogs

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Popular Name: [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-(2-aminoethyl)-1,4-diazepan-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) -1.82 0.12 -54.11 4 6 1 80 238.315 3 ↓
Lo Low (pH 4.5-6) -1.82 1.91 -127.63 5 6 2 81 239.323 3 ↓

Analogs

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Popular Name: [4-(4-aminobutyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-(4-aminobutyl)-1,4-diazepan-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) -1.28 3.46 -109.62 5 6 2 81 267.377 5 ↓
Hi High (pH 8-9.5) -1.28 1.66 -53.55 4 6 1 80 266.369 5 ↓

Analogs

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Popular Name: [4-[(2S)-3-amino-2-methyl-propyl]-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-[(2S)-3-amino-2-methyl-propyl…

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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) -1.07 1.85 -51.47 4 6 1 80 266.369 4 ↓
Mid Mid (pH 6-8) -1.07 3.4 -113.66 5 6 2 81 267.377 4 ↓

Analogs

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Popular Name: [4-[(2R)-3-amino-2-methyl-propyl]-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-[(2R)-3-amino-2-methyl-propyl…

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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) -1.07 1.92 -54.27 4 6 1 80 266.369 4 ↓
Mid Mid (pH 6-8) -1.07 3.4 -122.41 5 6 2 81 267.377 4 ↓

Analogs

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Popular Name: [4-(5-aminopentyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-(5-aminopentyl)-1,4-diazepan-…

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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) -0.77 4.24 -104.48 5 6 2 81 281.404 6 ↓
Hi High (pH 8-9.5) -0.77 2.44 -53.27 4 6 1 80 280.396 6 ↓

Analogs

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Popular Name: [4-[(1S)-3-amino-1-ethyl-propyl]-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-[(1S)-3-amino-1-ethyl-propyl]…

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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 2.27 -55.46 4 6 1 80 280.396 5 ↓
Mid Mid (pH 6-8) -0.68 3.54 -124.31 5 6 2 81 281.404 5 ↓

Analogs

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Popular Name: [4-[(1R)-3-amino-1-ethyl-propyl]-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-[(1R)-3-amino-1-ethyl-propyl]…

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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 2.01 -46.35 4 6 1 80 280.396 5 ↓
Mid Mid (pH 6-8) -0.68 3.49 -111.73 5 6 2 81 281.404 5 ↓

Analogs

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Popular Name: 1-[4-(5-chloro-1,3-dimethyl-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(5-chloro-1,3-dimethyl-pyra…

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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 5.47 -14.96 0 6 0 58 298.774 1 ↓

Analogs

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Popular Name: 2-[4-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide 2-[4-[1-methyl-3-(trifluoromethy…

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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 3.14 -46.64 3 7 1 86 334.322 4 ↓
Hi High (pH 8-9.5) -0.69 1.46 -18.42 2 7 0 84 333.314 4 ↓

Analogs

37504542
37504542
36163664
36163664

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Popular Name: N,N-dimethyl-2-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide N,N-dimethyl-2-[4-(1H-pyrazole-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) -1.71 4.15 -47.27 2 7 1 74 280.352 3 ↓
Hi High (pH 8-9.5) -1.71 2.43 -17.94 1 7 0 73 279.344 3 ↓

Analogs

37504542
37504542
36163664
36163664

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Popular Name: 2-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(1H-pyrazole-4-carbonyl)-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) -1.89 0.72 -45.38 4 7 1 97 252.298 3 ↓
Hi High (pH 8-9.5) -1.89 -0.9 -15.66 3 7 0 95 251.29 3 ↓

Analogs

36163670
36163670
36163466
36163466

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(3,5-dimethyl-1H-pyrazole-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 2.01 -46.62 4 7 1 97 280.352 3 ↓
Hi High (pH 8-9.5) -1.45 0.38 -13.83 3 7 0 95 279.344 3 ↓

Analogs

37504542
37504542
36163664
36163664

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Popular Name: [4-(2-methoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone [4-(2-methoxyethyl)-1,4-diazepan…

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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) -0.64 3.75 -41.62 2 6 1 63 253.326 4 ↓

Analogs

36163670
36163670
36163466
36163466

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-4-yl)-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]methanone (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) -0.20 4.99 -42.31 2 6 1 63 281.38 4 ↓

Analogs

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Popular Name: 1-[4-(5-methyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(5-methyl-1H-pyrazole-4-car…

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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) -1.04 3.48 -11.41 1 6 0 69 250.302 1 ↓

Analogs

36163664
36163664
37504542
37504542

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Popular Name: 1-[4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(1H-pyrazole-4-carbonyl)-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) -1.26 2.91 -12.04 1 6 0 69 236.275 1 ↓

Parameters Provided:

ring.id = 80567
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 = 80567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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