UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35726918
35726918
35726921
35726921

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Popular Name: 2-[[4-[(3R)-4-butyryl-3-methyl-piperazino]-6-chloro-pyrimidin-2-yl]thio]-N-[(3R)-2-ketoazepan-3-yl]a 2-[[4-[(3R)-4-butyryl-3-methyl-p…

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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) 2.82 7.89 -25.24 2 9 0 108 483.038 7 ↓

Analogs

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Popular Name: [2-(isobutylcarbamoyl)phenyl]carbamoylmethyl [2-(isobutylcarbamoyl)phenyl]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) 2.01 0.17 -18.91 2 8 0 104 403.479 9 ↓

Analogs

5781804
5781804

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Popular Name: (1-benzyl-2-oxo-propyl)carbamoylmethyl (1-benzyl-2-oxo-propyl)carbamoyl…

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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) 1.38 1.45 -19.83 1 7 0 92 374.437 9 ↓

Analogs

5781795
5781795

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Popular Name: (1-benzyl-2-oxo-propyl)carbamoylmethyl (1-benzyl-2-oxo-propyl)carbamoyl…

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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) 1.38 1.45 -20.81 1 7 0 92 374.437 9 ↓

Analogs

5781812
5781812

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Popular Name: (methylcarbamoylcarbamoyl-phenyl-methyl) (methylcarbamoylcarbamoyl-phenyl…

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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 -0.77 -24.84 2 8 0 104 361.398 6 ↓

Analogs

5781807
5781807

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Popular Name: (methylcarbamoylcarbamoyl-phenyl-methyl) (methylcarbamoylcarbamoyl-phenyl…

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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 -0.73 -24.39 2 8 0 104 361.398 6 ↓

Analogs

5781826
5781826

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Popular Name: (ethylcarbamoylcarbamoyl-phenyl-methyl) (ethylcarbamoylcarbamoyl-phenyl-…

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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) 1.65 -0.67 -24.18 2 8 0 104 375.425 7 ↓

Analogs

5781819
5781819

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Popular Name: (ethylcarbamoylcarbamoyl-phenyl-methyl) (ethylcarbamoylcarbamoyl-phenyl-…

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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) 1.65 -0.63 -23.63 2 8 0 104 375.425 7 ↓

Analogs

11385149
11385149
5538897
5538897

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Popular Name: (3-bromo-4-methyl-phenyl)carbamoylmethyl (3-bromo-4-methyl-phenyl)carbamo…

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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) 2.93 0.49 -18.13 1 6 0 75 397.269 6 ↓

Analogs

3416883
3416883

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Popular Name: 1-[[5-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]sulfanyl-4-(2-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2- 1-[[5-[2-(2,5-dimethylphenyl)-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) 3.79 1.59 -20.39 0 7 0 80 449.58 7 ↓
Lo Low (pH 4.5-6) 3.79 1.73 -54.96 1 7 1 82 450.588 7 ↓

Analogs

10498074
10498074

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Popular Name: 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylazepan-2-one 3-[2-(trifluoromethyl)quinazolin…

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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) 3.26 -0.94 -16.97 1 4 0 54 341.358 3 ↓

Analogs

10498070
10498070

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Popular Name: 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylazepan-2-one 3-[2-(trifluoromethyl)quinazolin…

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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) 3.26 -1.17 -13.59 1 4 0 54 341.358 3 ↓

Analogs

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Popular Name: methyl 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) 0.44 5.42 -42.74 2 5 1 60 243.327 6 ↓

Analogs

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Popular Name: methyl 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) 0.44 4.83 -41.76 2 5 1 60 243.327 6 ↓

Analogs

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Popular Name: (3R)-3-[(3-methylisoxazol-5-yl)methylamino]azepan-2-one (3R)-3-[(3-methylisoxazol-5-yl)m…

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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 2.79 -47 3 5 1 72 224.284 3 ↓
Hi High (pH 8-9.5) 0.44 2.54 -9.82 2 5 0 67 223.276 3 ↓

Analogs

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Popular Name: (3S)-3-[(3-methylisoxazol-5-yl)methylamino]azepan-2-one (3S)-3-[(3-methylisoxazol-5-yl)m…

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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 2.79 -49.28 3 5 1 72 224.284 3 ↓
Hi High (pH 8-9.5) 0.44 2.43 -11.86 2 5 0 67 223.276 3 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[[(3R)-2-oxoazepan-3-yl]amino]propanamide N,N-dimethyl-3-[[(3R)-2-oxoazepa…

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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 2.25 -48.33 3 5 1 66 228.316 4 ↓
Hi High (pH 8-9.5) -0.72 1.99 -13.52 2 5 0 61 227.308 4 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[[(3S)-2-oxoazepan-3-yl]amino]propanamide N,N-dimethyl-3-[[(3S)-2-oxoazepa…

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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 2.25 -48.44 3 5 1 66 228.316 4 ↓
Hi High (pH 8-9.5) -0.72 1.9 -16.99 2 5 0 61 227.308 4 ↓

Analogs

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Popular Name: (3R)-3-[[(2S)-2-(1-piperidyl)propyl]amino]azepan-2-one (3R)-3-[[(2S)-2-(1-piperidyl)pro…

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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 5.63 -40.33 3 4 1 46 254.398 4 ↓
Lo Low (pH 4.5-6) 1.37 5.76 -116.28 4 4 2 50 255.406 4 ↓

Analogs

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Popular Name: (3R)-3-[[(2R)-2-(1-piperidyl)propyl]amino]azepan-2-one (3R)-3-[[(2R)-2-(1-piperidyl)pro…

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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 5.51 -41.02 3 4 1 46 254.398 4 ↓
Lo Low (pH 4.5-6) 1.37 5.69 -117.67 4 4 2 50 255.406 4 ↓

Analogs

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Popular Name: (3S)-3-[[(2S)-2-(1-piperidyl)propyl]amino]azepan-2-one (3S)-3-[[(2S)-2-(1-piperidyl)pro…

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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 5.37 -41.76 3 4 1 46 254.398 4 ↓
Lo Low (pH 4.5-6) 1.37 5.73 -118.65 4 4 2 50 255.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(2R)-2-(1-piperidyl)propyl]amino]azepan-2-one (3S)-3-[[(2R)-2-(1-piperidyl)pro…

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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 5.39 -38.45 3 4 1 46 254.398 4 ↓
Lo Low (pH 4.5-6) 1.37 5.69 -116.19 4 4 2 50 255.406 4 ↓

Analogs

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Popular Name: N-methyl-3-[[(3R)-2-oxoazepan-3-yl]amino]propanamide N-methyl-3-[[(3R)-2-oxoazepan-3-…

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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) -0.52 0.31 -48.25 4 5 1 75 214.289 4 ↓
Mid Mid (pH 6-8) -0.52 0.05 -13.5 3 5 0 70 213.281 4 ↓

Analogs

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Popular Name: N-methyl-3-[[(3S)-2-oxoazepan-3-yl]amino]propanamide N-methyl-3-[[(3S)-2-oxoazepan-3-…

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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) -0.52 0.31 -48.28 4 5 1 75 214.289 4 ↓
Mid Mid (pH 6-8) -0.52 -0.05 -16.81 3 5 0 70 213.281 4 ↓

Analogs

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Popular Name: 2-[(4-aminophenyl)methyl-[(3R)-2-oxoazepan-3-yl]amino]acetamide 2-[(4-aminophenyl)methyl-[(3R)-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) -0.45 0.99 -33.28 6 6 1 103 291.375 5 ↓

Analogs

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Popular Name: 2-[(4-aminophenyl)methyl-[(3S)-2-oxoazepan-3-yl]amino]acetamide 2-[(4-aminophenyl)methyl-[(3S)-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) -0.45 0.69 -31.96 6 6 1 103 291.375 5 ↓

Analogs

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Popular Name: 2-[(3-aminophenyl)methyl-[(3R)-2-oxoazepan-3-yl]amino]acetamide 2-[(3-aminophenyl)methyl-[(3R)-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) -0.47 0.98 -33.53 6 6 1 103 291.375 5 ↓
Hi High (pH 8-9.5) -0.47 1.18 -9.9 5 6 0 101 290.367 5 ↓

Analogs

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Popular Name: 2-[(3-aminophenyl)methyl-[(3S)-2-oxoazepan-3-yl]amino]acetamide 2-[(3-aminophenyl)methyl-[(3S)-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) -0.47 0.68 -32.11 6 6 1 103 291.375 5 ↓
Hi High (pH 8-9.5) -0.47 -1.45 -13.04 5 6 0 101 290.367 5 ↓

Analogs

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Popular Name: 2-[(2-aminophenyl)methyl-[(3R)-2-oxoazepan-3-yl]amino]acetamide 2-[(2-aminophenyl)methyl-[(3R)-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) -0.09 1.22 -37.65 6 6 1 103 291.375 5 ↓
Hi High (pH 8-9.5) -0.09 0.77 -9.95 5 6 0 101 290.367 5 ↓

Analogs

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Popular Name: 2-[(2-aminophenyl)methyl-[(3S)-2-oxoazepan-3-yl]amino]acetamide 2-[(2-aminophenyl)methyl-[(3S)-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) -0.09 0.91 -31.17 6 6 1 103 291.375 5 ↓
Hi High (pH 8-9.5) -0.09 -1.11 -13.18 5 6 0 101 290.367 5 ↓

Analogs

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Popular Name: 1-[(3R)-2-oxoazepan-3-yl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea 1-[(3R)-2-oxoazepan-3-yl]-3-[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) 1.21 5.29 -24.61 3 7 0 88 341.415 5 ↓

Analogs

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Popular Name: 1-[(3S)-2-oxoazepan-3-yl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea 1-[(3S)-2-oxoazepan-3-yl]-3-[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) 1.21 4.52 -19.9 3 7 0 88 341.415 5 ↓

Analogs

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Popular Name: (3R)-3-[4-(3-aminophenyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(3-aminophenyl)piperaz…

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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) 0.99 4.91 -40.43 4 5 1 63 289.403 2 ↓
Mid Mid (pH 6-8) 0.99 4.36 -9.05 3 5 0 62 288.395 2 ↓

Analogs

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Popular Name: (3S)-3-[4-(3-aminophenyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(3-aminophenyl)piperaz…

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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) 0.99 4.38 -36.84 4 5 1 63 289.403 2 ↓
Mid Mid (pH 6-8) 0.99 2.14 -9.59 3 5 0 62 288.395 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(2-aminophenyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(2-aminophenyl)piperaz…

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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 5.25 -7.92 3 5 0 62 288.395 2 ↓
Lo Low (pH 4.5-6) 1.37 5.11 -51.93 4 5 1 63 289.403 2 ↓

Analogs

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Popular Name: (3S)-3-[4-(2-aminophenyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(2-aminophenyl)piperaz…

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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 3.01 -7.96 3 5 0 62 288.395 2 ↓
Lo Low (pH 4.5-6) 1.37 2.87 -41.23 4 5 1 63 289.403 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(6-amino-3-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(6-amino-3-pyridyl)pip…

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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 3.9 -36.04 4 6 1 76 290.391 2 ↓
Hi High (pH 8-9.5) 0.69 3.43 -11.03 3 6 0 74 289.383 2 ↓

Analogs

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Popular Name: (3S)-3-[4-(6-amino-3-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(6-amino-3-pyridyl)pip…

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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 1.69 -32.71 4 6 1 76 290.391 2 ↓
Hi High (pH 8-9.5) 0.69 1.22 -11.24 3 6 0 74 289.383 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(5-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(5-amino-2-pyridyl)pip…

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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 4.17 -35.28 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.69 4.71 -94.1 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.69 4.4 -38.98 4 6 1 76 290.391 2 ↓

Analogs

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Popular Name: (3S)-3-[4-(5-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(5-amino-2-pyridyl)pip…

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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 1.94 -30.61 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.69 4.18 -88.62 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.69 3.87 -37.23 4 6 1 76 290.391 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(3-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(3-amino-2-pyridyl)pip…

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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) 0.47 4.53 -35.11 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.47 5.07 -92.3 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.47 4.59 -39.27 4 6 1 76 290.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(3-amino-2-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(3-amino-2-pyridyl)pip…

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Activity (Go SEA)

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) 0.47 2.28 -32.33 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.47 4.52 -88.31 5 6 2 77 291.399 2 ↓
Mid Mid (pH 6-8) 0.47 4.05 -33.95 4 6 1 76 290.391 2 ↓

Analogs

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Popular Name: (3R)-3-[4-(3-amino-4-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(3-amino-4-pyridyl)pip…

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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) 0.27 3.87 -37.6 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.27 4.39 -89.08 5 6 2 77 291.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(3-amino-4-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(3-amino-4-pyridyl)pip…

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Activity (Go SEA)

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) 0.27 1.63 -35.31 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.27 3.86 -85.08 5 6 2 77 291.399 2 ↓

Analogs

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Popular Name: (3R)-3-[2-[(1S)-1-hydroxypropyl]phenoxy]azepan-2-one (3R)-3-[2-[(1S)-1-hydroxypropyl]…

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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) 2.01 3.46 -7.94 2 4 0 59 263.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[2-[(1R)-1-hydroxypropyl]phenoxy]azepan-2-one (3R)-3-[2-[(1R)-1-hydroxypropyl]…

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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) 2.01 3.37 -8.06 2 4 0 59 263.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(1S)-1-hydroxypropyl]phenoxy]azepan-2-one (3S)-3-[2-[(1S)-1-hydroxypropyl]…

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Activity (Go SEA)

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) 2.01 3.38 -8.07 2 4 0 59 263.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[2-[(1R)-1-hydroxypropyl]phenoxy]azepan-2-one (3S)-3-[2-[(1R)-1-hydroxypropyl]…

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Activity (Go SEA)

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) 2.01 3.45 -7.95 2 4 0 59 263.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-[(1S)-1-hydroxyethyl]phenoxy]azepan-2-one (3R)-3-[4-[(1S)-1-hydroxyethyl]p…

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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) 1.56 2.46 -9.76 2 4 0 59 249.31 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[4-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one (3R)-3-[4-[(1R)-1-hydroxyethyl]p…

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Activity (Go SEA)

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) 1.56 2.44 -9.6 2 4 0 59 249.31 3 ↓

Parameters Provided:

ring.id = 1085
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 = 1085 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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