UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35499481
35499481

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(5-bromo-2-chloro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.58 10.15 -38.92 2 1 1 17 367.719 3 ↓
Hi High (pH 8-9.5) 5.58 9.93 -3.93 1 1 0 12 366.711 3 ↓

Analogs

35499479
35499479

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(5-bromo-2-chloro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.58 10.2 -41.29 2 1 1 17 367.719 3 ↓
Hi High (pH 8-9.5) 5.58 9.28 -3.41 1 1 0 12 366.711 3 ↓

Analogs

35499485
35499485

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3-bromo-5-fluoro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.07 10.06 -48.62 2 1 1 17 351.264 3 ↓
Hi High (pH 8-9.5) 5.07 9.11 -4.14 1 1 0 12 350.256 3 ↓

Analogs

35499484
35499484

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3-bromo-5-fluoro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.07 10.01 -48.37 2 1 1 17 351.264 3 ↓
Hi High (pH 8-9.5) 5.07 9.08 -4.23 1 1 0 12 350.256 3 ↓

Analogs

35499502
35499502

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2,4-dichlorophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.45 10.04 -42.63 2 1 1 17 323.268 3 ↓
Hi High (pH 8-9.5) 5.45 9.82 -4.52 1 1 0 12 322.26 3 ↓

Analogs

35499500
35499500

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2,4-dichlorophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.45 10.1 -46.13 2 1 1 17 323.268 3 ↓
Hi High (pH 8-9.5) 5.45 9.18 -3.34 1 1 0 12 322.26 3 ↓

Analogs

35499505
35499505
42890978
42890978
42890983
42890983

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2-chlorophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.80 9.53 -39.17 2 1 1 17 288.823 3 ↓
Hi High (pH 8-9.5) 4.80 9.31 -5.11 1 1 0 12 287.815 3 ↓

Analogs

42890978
42890978
42890983
42890983
35499504
35499504

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2-chlorophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.80 9.59 -42.42 2 1 1 17 288.823 3 ↓
Hi High (pH 8-9.5) 4.80 8.66 -4.1 1 1 0 12 287.815 3 ↓

Analogs

35499509
35499509
42890882
42890882
35499433
35499433

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Popular Name: (1S)-1-(benzothiophen-3-yl)-N-methyl-1-phenyl-methanamine (1S)-1-(benzothiophen-3-yl)-N-me…

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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) 4.17 9.38 -43.25 2 1 1 17 254.378 3 ↓
Hi High (pH 8-9.5) 4.17 8.42 -4.27 1 1 0 12 253.37 3 ↓

Analogs

42890882
42890882
35499433
35499433
35499507
35499507
35499435
35499435

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Popular Name: (1R)-1-(benzothiophen-3-yl)-N-methyl-1-phenyl-methanamine (1R)-1-(benzothiophen-3-yl)-N-me…

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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) 4.17 9.32 -42.88 2 1 1 17 254.378 3 ↓
Hi High (pH 8-9.5) 4.17 8.39 -4.47 1 1 0 12 253.37 3 ↓

Analogs

35499561
35499561

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3-iodophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.23 10.47 -46.73 2 1 1 17 380.274 3 ↓
Hi High (pH 8-9.5) 5.23 9.51 -3.85 1 1 0 12 379.266 3 ↓

Analogs

35499559
35499559

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3-iodophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.23 10.42 -46.47 2 1 1 17 380.274 3 ↓
Hi High (pH 8-9.5) 5.23 9.49 -3.94 1 1 0 12 379.266 3 ↓

Analogs

35499565
35499565

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(4-iodophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.25 10.48 -47.77 2 1 1 17 380.274 3 ↓
Hi High (pH 8-9.5) 5.25 9.52 -4.03 1 1 0 12 379.266 3 ↓

Analogs

35499563
35499563

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(4-iodophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.25 10.43 -47.49 2 1 1 17 380.274 3 ↓
Hi High (pH 8-9.5) 5.25 9.5 -4.09 1 1 0 12 379.266 3 ↓

Analogs

35499594
35499594

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(4-bromo-2-fluoro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.07 9.76 -44.01 2 1 1 17 351.264 3 ↓
Hi High (pH 8-9.5) 5.07 9.66 -5.11 1 1 0 12 350.256 3 ↓

Analogs

35499592
35499592

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(4-bromo-2-fluoro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.07 9.91 -47.94 2 1 1 17 351.264 3 ↓
Hi High (pH 8-9.5) 5.07 8.9 -3.93 1 1 0 12 350.256 3 ↓

Analogs

35499598
35499598

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3-bromophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.95 9.99 -46.9 2 1 1 17 333.274 3 ↓
Hi High (pH 8-9.5) 4.95 9.03 -4.1 1 1 0 12 332.266 3 ↓

Analogs

35499596
35499596

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3-bromophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.95 9.94 -46.67 2 1 1 17 333.274 3 ↓
Hi High (pH 8-9.5) 4.95 9.01 -4.19 1 1 0 12 332.266 3 ↓

Analogs

35499601
35499601

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(5-bromo-2-fluoro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.07 9.76 -40.09 2 1 1 17 351.264 3 ↓
Mid Mid (pH 6-8) 5.07 9.65 -4.38 1 1 0 12 350.256 3 ↓

Analogs

35499599
35499599

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(5-bromo-2-fluoro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.07 9.9 -43.01 2 1 1 17 351.264 3 ↓
Mid Mid (pH 6-8) 5.07 8.89 -3.94 1 1 0 12 350.256 3 ↓

Analogs

35499605
35499605

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2-iodophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.20 10.03 -38.45 2 1 1 17 380.274 3 ↓
Hi High (pH 8-9.5) 5.20 8.82 -4.51 1 1 0 12 379.266 3 ↓

Analogs

35499603
35499603

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2-iodophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.20 10 -41.16 2 1 1 17 380.274 3 ↓
Hi High (pH 8-9.5) 5.20 9.18 -3.63 1 1 0 12 379.266 3 ↓

Analogs

35499609
35499609
35499851
35499851
35499853
35499853

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(4-ethylphenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.08 10.82 -43.33 2 1 1 17 282.432 4 ↓
Hi High (pH 8-9.5) 5.08 9.79 -4.38 1 1 0 12 281.424 4 ↓

Analogs

35499851
35499851
35499853
35499853
35499607
35499607

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(4-ethylphenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.08 10.76 -42.89 2 1 1 17 282.432 4 ↓
Hi High (pH 8-9.5) 5.08 9.88 -4.14 1 1 0 12 281.424 4 ↓

Analogs

35499613
35499613

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(4-isopropylphenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.68 11.31 -43.34 2 1 1 17 296.459 4 ↓
Hi High (pH 8-9.5) 5.68 10.28 -4.2 1 1 0 12 295.451 4 ↓

Analogs

35499611
35499611

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(4-isopropylphenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.68 11.24 -42.92 2 1 1 17 296.459 4 ↓
Hi High (pH 8-9.5) 5.68 10.37 -4.07 1 1 0 12 295.451 4 ↓

Analogs

35499617
35499617

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2,5-dimethylphenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.00 10.33 -38.98 2 1 1 17 282.432 3 ↓
Hi High (pH 8-9.5) 5.00 8.57 -3.63 1 1 0 12 281.424 3 ↓

Analogs

35499615
35499615

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2,5-dimethylphenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.00 10.37 -40.69 2 1 1 17 282.432 3 ↓
Hi High (pH 8-9.5) 5.00 8.24 -3.79 1 1 0 12 281.424 3 ↓

Analogs

35499625
35499625

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(5-chloro-2-fluoro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.94 9.66 -40.23 2 1 1 17 306.813 3 ↓
Mid Mid (pH 6-8) 4.94 9.55 -4.54 1 1 0 12 305.805 3 ↓

Analogs

35499623
35499623

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(5-chloro-2-fluoro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.94 9.8 -43.25 2 1 1 17 306.813 3 ↓
Mid Mid (pH 6-8) 4.94 8.79 -4.04 1 1 0 12 305.805 3 ↓

Analogs

35499629
35499629

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3-methoxy-4-methyl-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.60 9.44 -46.37 2 2 1 26 298.431 4 ↓
Hi High (pH 8-9.5) 4.60 8.39 -5.97 1 2 0 21 297.423 4 ↓

Analogs

35499627
35499627

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3-methoxy-4-methyl-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.60 9.37 -46.08 2 2 1 26 298.431 4 ↓
Hi High (pH 8-9.5) 4.60 8.49 -5.68 1 2 0 21 297.423 4 ↓

Analogs

35499633
35499633

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Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(4-chloro-2-fluoro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.94 9.66 -43.95 2 1 1 17 306.813 3 ↓
Hi High (pH 8-9.5) 4.94 9.56 -5.13 1 1 0 12 305.805 3 ↓

Analogs

35499631
35499631

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Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(4-chloro-2-fluoro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.94 9.81 -47.92 2 1 1 17 306.813 3 ↓
Hi High (pH 8-9.5) 4.94 8.8 -4 1 1 0 12 305.805 3 ↓

Analogs

35499645
35499645
42890836
42890836
42890840
42890840
42890903
42890903
42890908
42890908

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3,4-difluorophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.43 9.5 -53.8 2 1 1 17 290.358 3 ↓
Hi High (pH 8-9.5) 4.43 8.55 -5.88 1 1 0 12 289.35 3 ↓

Analogs

35499643
35499643

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3,4-difluorophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.43 9.43 -53.7 2 1 1 17 290.358 3 ↓
Hi High (pH 8-9.5) 4.43 8.52 -5.97 1 1 0 12 289.35 3 ↓

Analogs

35499665
35499665
42890596
42890596
42890600
42890600
42890872
42890872
42890877
42890877

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(5-chloro-2-methoxy-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.83 8.98 -38.56 2 2 1 26 318.849 4 ↓
Hi High (pH 8-9.5) 4.83 8.85 -5.2 1 2 0 21 317.841 4 ↓

Analogs

42890596
42890596
42890600
42890600
35499663
35499663

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(5-chloro-2-methoxy-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.83 9.48 -41.5 2 2 1 26 318.849 4 ↓
Hi High (pH 8-9.5) 4.83 8.11 -4.9 1 2 0 21 317.841 4 ↓

Analogs

35499668
35499668
35499799
35499799
35499801
35499801

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine (1S)-1-(benzothiophen-3-yl)-N-me…

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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) 5.37 10.94 -34.66 2 1 0 17 296.459 3 ↓
Hi High (pH 8-9.5) 5.37 10.61 -5.24 1 1 0 12 295.451 3 ↓

Analogs

35499799
35499799
35499801
35499801
35499667
35499667

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine (1R)-1-(benzothiophen-3-yl)-N-me…

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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) 5.37 10.8 -40 2 1 1 17 296.459 3 ↓
Hi High (pH 8-9.5) 5.37 10.6 -4.78 1 1 0 12 295.451 3 ↓

Analogs

35499672
35499672
35499748
35499748
35499750
35499750
42890836
42890836
42890840
42890840

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3,5-difluorophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.43 9.51 -49.53 2 1 1 17 290.358 3 ↓
Hi High (pH 8-9.5) 4.43 8.57 -4.41 1 1 0 12 289.35 3 ↓

Analogs

35499748
35499748
35499750
35499750
42890836
42890836
42890840
42890840
42890903
42890903

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3,5-difluorophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.43 9.46 -49.21 2 1 1 17 290.358 3 ↓
Hi High (pH 8-9.5) 4.43 8.53 -4.57 1 1 0 12 289.35 3 ↓

Analogs

35499683
35499683
35499697
35499697
35499699
35499699
35499728
35499728
35499730
35499730

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2,6-difluorophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.40 9.29 -34.71 2 1 1 17 290.358 3 ↓
Mid Mid (pH 6-8) 4.40 8.55 -5.53 1 1 0 12 289.35 3 ↓

Analogs

35499697
35499697
35499699
35499699
35499728
35499728
35499730
35499730
42890960
42890960

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2,6-difluorophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.40 9.45 -35.27 2 1 1 17 290.358 3 ↓
Mid Mid (pH 6-8) 4.40 8.66 -5.6 1 1 0 12 289.35 3 ↓

Analogs

35499695
35499695

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2-chloro-4-fluoro-phenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.94 9.59 -43.44 2 1 1 17 306.813 3 ↓
Hi High (pH 8-9.5) 4.94 9.38 -4.91 1 1 0 12 305.805 3 ↓

Analogs

35499693
35499693

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2-chloro-4-fluoro-phenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.94 9.65 -47.05 2 1 1 17 306.813 3 ↓
Hi High (pH 8-9.5) 4.94 8.73 -3.68 1 1 0 12 305.805 3 ↓

Analogs

35499699
35499699
35499681
35499681
35499683
35499683

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(2,4-difluorophenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 4.43 9.21 -44.75 2 1 1 17 290.358 3 ↓
Hi High (pH 8-9.5) 4.43 9.11 -5.5 1 1 0 12 289.35 3 ↓

Analogs

35499681
35499681
35499683
35499683
35499697
35499697

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(2,4-difluorophenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 4.43 9.36 -48.79 2 1 1 17 290.358 3 ↓
Hi High (pH 8-9.5) 4.43 8.35 -4.25 1 1 0 12 289.35 3 ↓

Analogs

35499710
35499710
35499767
35499767
35499770
35499770

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzothiophen-3-yl)-1-(3,5-dimethylphenyl)-N-methyl-methanamine (1S)-1-(benzothiophen-3-yl)-1-(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) 5.00 10.71 -43.31 2 1 1 17 282.432 3 ↓
Hi High (pH 8-9.5) 5.00 9.68 -4.62 1 1 0 12 281.424 3 ↓

Analogs

35499767
35499767
35499770
35499770
35499708
35499708

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzothiophen-3-yl)-1-(3,5-dimethylphenyl)-N-methyl-methanamine (1R)-1-(benzothiophen-3-yl)-1-(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) 5.00 10.65 -42.87 2 1 1 17 282.432 3 ↓
Hi High (pH 8-9.5) 5.00 9.77 -4.42 1 1 0 12 281.424 3 ↓

Parameters Provided:

ring.id = 17930
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 = 17930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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