UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.90 5.25 -8.79 1 4 0 62 208.261 3 ↓

Analogs

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Popular Name: (3Z)-1-ethyl-3-(1-methylpyrrolidin-2-ylidene)indolin-2-one (3Z)-1-ethyl-3-(1-methylpyrrolid…

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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) 2.47 0.77 -10.86 0 3 0 25 242.322 1 ↓

Analogs

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Popular Name: 4-guanidinobutyl 4-guanidinobutyl

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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) 2.19 10.13 -73.74 8 8 2 133 366.51 12 ↓
Hi High (pH 8-9.5) 2.32 9.97 -36.74 7 8 1 129 365.502 12 ↓
Hi High (pH 8-9.5) 2.32 9.93 -36.54 7 8 1 129 365.502 12 ↓

Analogs

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Popular Name: (2E)-N,N-dimethyl-2-(1-methylpyrrolidin-2-ylidene)acetamide (2E)-N,N-dimethyl-2-(1-methylpyr…

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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) 0.28 4.26 -8.38 0 3 0 24 168.24 1 ↓

Analogs

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Popular Name: [(1R)-1-methyl-6-(methylBLAHyl)hexyl] [(1R)-1-methyl-6-(methylBLAHyl)h…

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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) 4.52 23.94 -65.75 4 8 2 83 624.959 17 ↓
Hi High (pH 8-9.5) 4.52 23.87 -64.18 4 8 2 83 624.959 17 ↓

Analogs

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Popular Name: (E)-[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-(3,4-dichlorophenyl)diazene (E)-[(E)-(1-benzylpyrrolidin-2-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) 5.56 11.21 -9.51 0 3 0 28 346.261 4 ↓

Analogs

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Popular Name: (1R,3E,5S)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1R,3E,5S)-3-(1-chloro-2-oxo-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) 0.40 3.72 -7.4 1 3 0 46 199.637 1 ↓

Analogs

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Popular Name: (1S,3E,5S)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1S,3E,5S)-3-(1-chloro-2-oxo-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) 0.40 3.78 -6.87 1 3 0 46 199.637 1 ↓

Analogs

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Popular Name: (1R,3E,5R)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1R,3E,5R)-3-(1-chloro-2-oxo-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) 0.40 4 -10.53 1 3 0 46 199.637 1 ↓

Analogs

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Popular Name: (1S,3E,5R)-3-(1-chloro-2-oxo-propylidene)-4-azabicyclo[3.2.0]heptan-7-one (1S,3E,5R)-3-(1-chloro-2-oxo-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) 0.40 3.66 -7.04 1 3 0 46 199.637 1 ↓

Analogs

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Popular Name: S-[(2S)-3-[(2R,4R)-2-formyl-4-hydroxy-pyrrolidin-1-yl]-2-methyl-propyl] S-[(2S)-3-[(2R,4R)-2-formyl-4-hy…

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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) 1.01 2.26 -32.75 2 4 0 65 245.344 5 ↓
Hi High (pH 8-9.5) 1.01 1.59 -48.19 1 4 -1 64 244.336 5 ↓
Mid Mid (pH 6-8) 1.16 3.14 -44.56 2 4 1 59 246.352 6 ↓

Analogs

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Popular Name: S-[(2R)-3-[(2R,4R)-2-formyl-4-hydroxy-pyrrolidin-1-yl]-2-methyl-propyl] S-[(2R)-3-[(2R,4R)-2-formyl-4-hy…

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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) 1.01 2.41 -24.92 2 4 0 65 245.344 5 ↓
Hi High (pH 8-9.5) 1.01 2.01 -46.62 1 4 -1 64 244.336 5 ↓
Mid Mid (pH 6-8) 1.16 3.5 -43.48 2 4 1 59 246.352 6 ↓

Analogs

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Popular Name: S-[3-[(2R)-2-formylpyrrolidin-1-yl]propyl] S-[3-[(2R)-2-formylpyrrolidin-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) 1.45 5.25 -24.5 1 3 0 45 215.318 5 ↓
Hi High (pH 8-9.5) 1.45 4.92 -48.63 0 3 -1 43 214.31 5 ↓
Hi High (pH 8-9.5) 1.45 4.68 -50.17 0 3 -1 43 214.31 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.92 10.98 -20.44 3 12 0 154 574.59 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 4.46 11.34 -19.82 3 11 0 145 590.658 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.29 9.33 -13.32 1 8 0 107 416.474 8 ↓
Mid Mid (pH 6-8) 0.77 3.89 -37.58 1 8 1 108 417.482 9 ↓

Analogs

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Popular Name: [(2S)-2-(dihydroxymethylene)pyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone [(2S)-2-(dihydroxymethylene)pyrr…

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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 5.33 -129.75 2 5 -1 83 211.241 1 ↓
Hi High (pH 8-9.5) -0.68 3.95 -148.25 1 5 -2 78 210.233 1 ↓

Analogs

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Popular Name: trimethyl trimethyl

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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) 5.50 18.69 -17.61 1 10 0 114 607.663 10 ↓

Analogs

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Popular Name: trimethyl trimethyl

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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) 5.50 18.03 -18.21 1 10 0 114 607.663 10 ↓

Analogs

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Popular Name: trimethyl trimethyl

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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) 5.50 17.21 -15.09 1 10 0 114 607.663 10 ↓

Analogs

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Popular Name: trimethyl trimethyl

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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) 5.50 17 -12.57 1 10 0 114 607.663 10 ↓

Analogs

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Popular Name: 7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxylic acid 5,5-dioxide 7-fluoro-2,3-dihydro-1H-pyrrolo[…

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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) 1.31 3.16 -73.76 0 5 -1 78 282.272 1 ↓

Analogs

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Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbohydrazide 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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) -0.42 0.81 -17.68 3 6 0 93 279.321 1 ↓

Analogs

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Popular Name: 4-oxo-3,4,7,8-tetrahydro-6H-pyrrolo[2,1-c][1,4]thiazine-1-carbonitrile 2,2-dioxide 4-oxo-3,4,7,8-tetrahydro-6H-pyrr…

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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) -0.53 0.84 -16.43 0 5 0 78 212.23 0 ↓

Analogs

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Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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) 1.85 3.64 -14.57 0 3 0 37 221.281 0 ↓

Analogs

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Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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) 1.71 4.1 -18.94 0 4 0 61 246.291 0 ↓

Analogs

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Popular Name: 8-methyl-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-methyl-2,3-dihydro-1H-pyrrolo[…

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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) 2.13 4.78 -18.19 0 4 0 61 260.318 0 ↓

Analogs

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Popular Name: 8-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-fluoro-2,3-dihydro-1H-pyrrolo[…

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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) 1.85 4.17 -15.89 0 4 0 61 264.281 0 ↓

Analogs

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Popular Name: 7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 7-fluoro-2,3-dihydro-1H-pyrrolo[…

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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) 1.85 4.14 -19.17 0 4 0 61 264.281 0 ↓

Analogs

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Popular Name: 8-chloro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-chloro-2,3-dihydro-1H-pyrrolo[…

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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) 2.36 4.62 -15.8 0 4 0 61 280.736 0 ↓

Analogs

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Popular Name: 7-chloro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 7-chloro-2,3-dihydro-1H-pyrrolo[…

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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) 2.36 4.58 -18.52 0 4 0 61 280.736 0 ↓

Analogs

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Popular Name: 8-bromo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-bromo-2,3-dihydro-1H-pyrrolo[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) 2.49 4.72 -15.63 0 4 0 61 325.187 0 ↓

Analogs

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Popular Name: 1-(8-methyl-5,5-dioxido-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-4-yl)ethanone 1-(8-methyl-5,5-dioxido-2,3-dihy…

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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 4.96 -15.37 0 4 0 54 277.345 1 ↓

Analogs

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Popular Name: 1-(8-bromo-5,5-dioxido-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-4-yl)ethanone 1-(8-bromo-5,5-dioxido-2,3-dihyd…

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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) 2.25 4.9 -25.85 0 4 0 54 342.214 1 ↓

Analogs

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Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxylic acid 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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) 1.17 4.52 -73.53 0 5 -1 78 264.282 1 ↓

Analogs

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Popular Name: methyl 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxylate 5,5-dioxide methyl 2,3-dihydro-1H-pyrrolo[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) 1.78 4.57 -19.09 0 5 0 64 279.317 2 ↓

Analogs

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Popular Name: (3,5-dimethyl-1H-pyrazol-1-yl)(5,5-dioxido-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-4-yl)methanone (3,5-dimethyl-1H-pyrazol-1-yl)(5…

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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) 2.32 6.37 -24.11 0 6 0 72 343.408 1 ↓

Analogs

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Popular Name: 8,9-dihydro-7H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]thiazine-6-carbonitrile 5,5-dioxide 8,9-dihydro-7H-pyrido[3,2-b]pyrr…

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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) 0.81 3.42 -16.2 0 5 0 74 247.279 0 ↓

Analogs

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Popular Name: dioxo(1-piperidyl)BLAHcarbonitrile dioxo(1-piperidyl)BLAHcarbonitrile

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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) 2.69 6.48 -18.15 0 5 0 64 329.425 1 ↓

Analogs

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Popular Name: 8-bromo-N-(4-methylbenzyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide 5,5-dioxide 8-bromo-N-(4-methylbenzyl)-2,3-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) 3.66 7.38 -14.33 1 5 0 66 447.354 3 ↓

Analogs

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Popular Name: bromo-N-(4-ethylphenyl)-dioxo-BLAHcarboxamide bromo-N-(4-ethylphenyl)-dioxo-BL…

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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) 4.42 8.04 -14.52 1 5 0 66 447.354 3 ↓
Hi High (pH 8-9.5) 4.61 6.43 -61.54 0 5 -1 73 446.346 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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 4.05 -16.49 1 7 0 93 354.428 3 ↓

Analogs

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Popular Name: fluoro-N-isopropyl-dioxo-BLAHcarboxamide fluoro-N-isopropyl-dioxo-BLAHcar…

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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 3.99 -16.29 1 5 0 66 324.377 2 ↓

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-fluoro-dioxo-BLAHcarboxamide N-(2-amino-2-oxo-ethyl)-fluoro-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) -0.10 -0.67 -23.68 3 7 0 110 339.348 3 ↓

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-dioxo-BLAHcarboxamide N-[2-(4-chlorophenyl)ethyl]-diox…

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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) 3.51 7.39 -16.99 1 5 0 66 402.903 4 ↓

Parameters Provided:

ring.id = 53286
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 = 53286 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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