UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2007481
2007481

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Popular Name: Befunolol hydrochloride Befunolol hydrochloride

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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) 2.22 -1.86 -47.62 3 5 1 76 292.355 7 ↓

Analogs

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Popular Name: Benzarone Benzarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22AC_HUMAN Q96S37 Solute Carrier Family 22 Member 12, Human 2800 0.39 Binding ≤ 10μM

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) 3.96 0.72 -9.64 1 3 0 50 266.296 3 ↓

Analogs

2269
2269
44115852
44115852
44115855
44115855
44127716
44127716
44127717
44127717

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Popular Name: Bufuralol Bufuralol

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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) 3.53 5.83 -38.7 3 3 1 50 262.373 5 ↓

Analogs

1999569
1999569

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Popular Name: arol arol

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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) 4.10 -0.46 -7.07 1 2 0 33 258.704 2 ↓

Analogs

1846457
1846457

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Popular Name: R-803 R-803

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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) 3.69 2.41 -51.22 0 3 -1 53 265.288 3 ↓

Analogs

1846101
1846101

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Popular Name: LS-136509 LS-136509

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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) 2.56 7.61 -31.29 1 3 1 30 229.303 2 ↓

Analogs

15018981
15018981
6479962
6479962

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[[4-methyl-5-(3-methylbenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ac N-(3-chloro-4-methyl-phenyl)-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) 5.18 12.08 -12.98 1 6 0 73 426.929 5 ↓

Analogs

13655754
13655754
5521268
5521268

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Popular Name: 3-(benzofuran-2-yl)-5-isopropylsulfanyl-4-methyl-1,2,4-triazole 3-(benzofuran-2-yl)-5-isopropyls…

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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) 3.68 9.6 -9.33 0 4 0 44 273.361 3 ↓

Analogs

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Popular Name: 5,6-dibenzoxybenzofuran 5,6-dibenzoxybenzofuran

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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) 5.08 2.41 -9.62 0 3 0 31 330.383 6 ↓

Analogs

8784812
8784812

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Popular Name: 2-[[5-(benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acet 2-[[5-(benzofuran-2-yl)-4-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) 4.70 11.65 -16.45 1 7 0 86 435.534 5 ↓
Hi High (pH 8-9.5) 4.89 10.24 -48.19 0 7 -1 92 434.526 5 ↓

Analogs

6495730
6495730

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Popular Name: 3-(benzofuran-2-yl)-4-cyclohexyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole 3-(benzofuran-2-yl)-4-cyclohexyl…

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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) 6.56 14.98 -11.36 0 4 0 44 407.514 5 ↓

Analogs

532463
532463
9328146
9328146

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Popular Name: 4-[[4-allyl-5-(benzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic 4-[[4-allyl-5-(benzofuran-2-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) 5.09 13.93 -53.51 0 6 -1 84 390.444 7 ↓

Analogs

6356606
6356606

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Popular Name: 2-[[4-isobutyl-5-(3-methylbenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide 2-[[4-isobutyl-5-(3-methylbenzof…

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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) 5.28 12.19 -15.78 1 7 0 82 450.564 8 ↓

Analogs

6327463
6327463
6374144
6374144
48325341
48325341
5434861
5434861

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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) 5.65 8.6 -11.58 0 6 0 78 408.479 7 ↓

Analogs

19674963
19674963
45522508
45522508

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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) 3.30 1.12 -25.62 0 5 0 64 408.273 6 ↓

Analogs

6701930
6701930
1105711
1105711

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-[(1R)-1-methylpropyl]acetamide 2-(4,6-dimethylbenzofuran-3-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) 3.49 7.47 -12.46 1 3 0 42 259.349 4 ↓

Analogs

6701930
6701930
1105711
1105711

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-[(1S)-1-methylpropyl]acetamide 2-(4,6-dimethylbenzofuran-3-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) 3.49 7.47 -12.48 1 3 0 42 259.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-1-[(2S)-2-methyl-1-piperidyl]ethanone 2-(4,6-dimethylbenzofuran-3-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) 3.76 9.44 -11.31 0 3 0 33 285.387 2 ↓

Analogs

2874662
2874662
4808810
4808810

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-1-[(2R)-2-methyl-1-piperidyl]ethanone 2-(4,6-dimethylbenzofuran-3-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) 3.76 9.48 -11.31 0 3 0 33 285.387 2 ↓

Analogs

2883683
2883683
12792828
12792828
4809649
4809649

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-1-(4-methyl-1-piperidyl)ethanone 2-(4,6-dimethylbenzofuran-3-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) 3.67 9.46 -12.3 0 3 0 33 285.387 2 ↓

Analogs

9584626
9584626
4810607
4810607

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(2-methoxyethyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 2.26 4.79 -12.86 1 4 0 51 261.321 5 ↓

Analogs

4808810
4808810
4828245
4828245

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-methyl-N-(1-methyl-4-piperidyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 2.94 10.03 -46.93 1 4 1 38 315.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(3-imidazol-1-ylpropyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 2.23 9.58 -45.53 2 5 1 61 312.393 6 ↓
Mid Mid (pH 6-8) 2.23 9.07 -17.66 1 5 0 60 311.385 6 ↓

Analogs

6206737
6206737

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(2-methyl-4-quinolyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 4.65 9.73 -16.86 1 4 0 55 344.414 3 ↓
Lo Low (pH 4.5-6) 4.65 10.11 -34.5 2 4 1 56 345.422 3 ↓

Analogs

6809768
6809768
6809769
6809769
3432744
3432744

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(4-phenoxyphenyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 5.73 11.56 -15.3 1 4 0 51 371.436 5 ↓

Analogs

54123043
54123043
1448377
1448377
2873099
2873099

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Popular Name: N-(4-butylphenyl)-2-(4,6-dimethylbenzofuran-3-yl)acetamide N-(4-butylphenyl)-2-(4,6-dimethy…

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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) 5.84 11.59 -13.39 1 3 0 42 335.447 6 ↓

Analogs

1105711
1105711

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Popular Name: N-tert-butyl-2-(4,6-dimethylbenzofuran-3-yl)acetamide N-tert-butyl-2-(4,6-dimethylbenz…

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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) 3.46 7.01 -11.72 1 3 0 42 259.349 3 ↓

Analogs

6654332
6654332
6549459
6549459
6809767
6809767
1448536
1448536

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(2-methoxy-5-methyl-phenyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 4.41 8.69 -13.14 1 4 0 51 323.392 4 ↓

Analogs

3459679
3459679
6713890
6713890

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(9-ethylcarbazol-3-yl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 5.92 13.32 -19 1 4 0 47 396.49 4 ↓

Analogs

16527198
16527198
4821340
4821340

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Popular Name: 2-naphthyl 2-naphthyl

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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) 5.32 13.23 -12.63 0 3 0 39 330.383 4 ↓

Analogs

6710500
6710500
3528600
3528600

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(2-ethylphenyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 4.84 10.27 -13.14 1 3 0 42 307.393 4 ↓

Analogs

6809770
6809770

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Popular Name: N-(3,5-dichlorophenyl)-2-(4,6-dimethylbenzofuran-3-yl)acetamide N-(3,5-dichlorophenyl)-2-(4,6-di…

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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) 5.26 9.6 -13.08 1 3 0 42 348.229 3 ↓

Analogs

8534472
8534472
8535511
8535511

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-1-[(2S)-2-methylindolin-1-yl]ethanone 2-(4,6-dimethylbenzofuran-3-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) 4.54 11.22 -11.57 0 3 0 33 319.404 2 ↓

Analogs

8534472
8534472
8535511
8535511

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-1-[(2R)-2-methylindolin-1-yl]ethanone 2-(4,6-dimethylbenzofuran-3-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) 4.54 11.21 -11.49 0 3 0 33 319.404 2 ↓

Analogs

6809784
6809784
6809770
6809770
4821313
4821313

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Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(4,6-dimethylbenzofuran-3-yl)acetamide N-(5-chloro-2-methyl-phenyl)-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) 5.03 10.01 -14.89 1 3 0 42 327.811 3 ↓

Analogs

1448376
1448376
2886048
2886048

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Popular Name: N-(3-acetylphenyl)-2-(4,6-dimethylbenzofuran-3-yl)acetamide N-(3-acetylphenyl)-2-(4,6-dimeth…

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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) 3.85 8.96 -22.54 1 4 0 59 321.376 4 ↓

Analogs

54123043
54123043
2873099
2873099
1448377
1448377

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(4-isopropylphenyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 5.49 10.48 -13.35 1 3 0 42 321.42 4 ↓

Analogs

16606962
16606962
4810787
4810787

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)acetamide 2-(4,6-dimethylbenzofuran-3-yl)a…

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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 3.39 -13.22 2 3 0 56 203.241 2 ↓

Analogs

2883683
2883683
4809649
4809649

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-1-(1-piperidyl)ethanone 2-(4,6-dimethylbenzofuran-3-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) 3.43 8.87 -12.44 0 3 0 33 271.36 2 ↓

Analogs

1105731
1105731
5559865
5559865
1105736
1105736

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(2,4,5-trichlorophenyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 5.87 10.12 -11.12 1 3 0 42 382.674 3 ↓

Analogs

8381374
8381374
3349406
3349406
1057687
1057687

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N'-phenyl-acetohydrazide 2-(4,6-dimethylbenzofuran-3-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) 3.73 8.23 -13.11 2 4 0 54 294.354 4 ↓

Analogs

8381374
8381374

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N',N'-diphenyl-acetohydrazide 2-(4,6-dimethylbenzofuran-3-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) 5.68 12.88 -15.52 1 4 0 45 370.452 5 ↓

Analogs

54123043
54123043
2873099
2873099
7007521
7007521

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Popular Name: N-(4-acetylphenyl)-2-(4,6-dimethylbenzofuran-3-yl)acetamide N-(4-acetylphenyl)-2-(4,6-dimeth…

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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) 3.87 8.97 -16.08 1 4 0 59 321.376 4 ↓

Analogs

4866566
4866566

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Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(4-methoxy-2-nitro-phenyl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 3.92 8.87 -12.33 1 7 0 97 354.362 5 ↓

Analogs

7007527
7007527
3561920
3561920

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4,6-dimethylbenzofuran-3-yl)-N-(4,5-dimethylthiazol-2-yl)acetamide 2-(4,6-dimethylbenzofuran-3-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) 3.47 8.48 -18.7 1 4 0 55 314.41 3 ↓

Analogs

14469112
14469112
6211873
6211873
5966312
5966312

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Popular Name: [4-(4-cyanophenyl)phenyl] [4-(4-cyanophenyl)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) 5.69 14.76 -15.26 0 4 0 63 381.431 5 ↓

Analogs

4820798
4820798

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Popular Name: N'-[2-(4,6-dimethylbenzofuran-3-yl)acetyl]-4-methyl-benzohydrazide N'-[2-(4,6-dimethylbenzofuran-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) 3.52 8.1 -14.03 2 5 0 71 336.391 4 ↓

Analogs

4820798
4820798

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N'-[2-(4,6-dimethylbenzofuran-3-yl)acetyl]benzohydrazide 4-chloro-N'-[2-(4,6-dimethylbenz…

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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) 3.75 7.96 -13.28 2 5 0 71 356.809 4 ↓

Analogs

6053761
6053761
4820798
4820798

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N'-[2-(4,6-dimethylbenzofuran-3-yl)acetyl]benzohydrazide 4-bromo-N'-[2-(4,6-dimethylbenzo…

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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) 3.88 8.06 -13.24 2 5 0 71 401.26 4 ↓

Analogs

6690968
6690968

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-(4,6-dimethylbenzofuran-3-yl)acetyl]-2-nitro-benzohydrazide N'-[2-(4,6-dimethylbenzofuran-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) 2.98 8.8 -21.83 2 8 0 117 367.361 5 ↓

Parameters Provided:

ring.id = 54
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 = 54 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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