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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropyl(ethyl)amino]methyl]benzothiophene-2-carboxylic 3-[[cyclopropyl(ethyl)amino]meth…

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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) 3.19 10.16 -40.1 1 3 0 45 275.373 5 ↓
Hi High (pH 8-9.5) 3.19 7.88 -52.13 0 3 -1 43 274.365 5 ↓

Analogs

22802279
22802279
12599594
12599594
22056567
22056567

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Popular Name: 3-[[cyclopropyl(ethyl)amino]methyl]-4-fluoro-benzothiophene-2-carboxylic 3-[[cyclopropyl(ethyl)amino]meth…

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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) 3.31 10.27 -31.53 1 3 0 45 293.363 5 ↓
Hi High (pH 8-9.5) 3.31 7.61 -50.75 0 3 -1 43 292.355 5 ↓

Analogs

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Popular Name: 3-[[cyclopropyl(methyl)amino]methyl]benzothiophene-2-carboxylic 3-[[cyclopropyl(methyl)amino]met…

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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) 2.81 9.47 -38.83 1 3 0 45 261.346 4 ↓
Hi High (pH 8-9.5) 2.81 7.17 -50.16 0 3 -1 43 260.338 4 ↓

Analogs

22802279
22802279
12599594
12599594
22056567
22056567

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropyl(methyl)amino]methyl]-4-fluoro-benzothiophene-2-carboxylic 3-[[cyclopropyl(methyl)amino]met…

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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 9.46 -32.18 1 3 0 45 279.336 4 ↓
Hi High (pH 8-9.5) 2.93 7.17 -50.26 0 3 -1 43 278.328 4 ↓

Analogs

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Popular Name: 3-[[cyclopropyl(propyl)amino]methyl]benzothiophene-2-carboxylic 3-[[cyclopropyl(propyl)amino]met…

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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 10.75 -39.73 1 3 0 45 289.4 6 ↓
Hi High (pH 8-9.5) 3.69 8.63 -52.58 0 3 -1 43 288.392 6 ↓

Analogs

22056567
22056567
13117206
13117206

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Popular Name: 3-[[cyclopropyl(propyl)amino]methyl]-4-fluoro-benzothiophene-2-carboxylic 3-[[cyclopropyl(propyl)amino]met…

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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) 3.81 10.98 -31.53 1 3 0 45 307.39 6 ↓
Hi High (pH 8-9.5) 3.81 8.68 -53.09 0 3 -1 43 306.382 6 ↓

Analogs

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Popular Name: N-methyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-methyl-N-[[2-(methylaminomethy…

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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) 2.80 9.24 -108.42 3 2 2 21 262.422 5 ↓
Hi High (pH 8-9.5) 2.80 8.08 -30.25 2 2 1 16 261.414 5 ↓

Analogs

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Popular Name: N-[[2-(ethylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-(ethylaminomethyl)benzothi…

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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) 3.18 10.1 -108.08 3 2 2 21 276.449 6 ↓
Hi High (pH 8-9.5) 3.18 9 -30.42 2 2 1 16 275.441 6 ↓

Analogs

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Popular Name: N-methyl-N-[[2-(propylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-methyl-N-[[2-(propylaminomethy…

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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 10.85 -110.08 3 2 2 21 290.476 7 ↓
Hi High (pH 8-9.5) 3.68 9.76 -30.7 2 2 1 16 289.468 7 ↓

Analogs

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Popular Name: N-[[2-[(isopropylamino)methyl]benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-[(isopropylamino)methyl]be…

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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 10.61 -107.19 3 2 2 21 290.476 6 ↓
Hi High (pH 8-9.5) 3.47 8.91 -31.06 2 2 1 16 289.468 6 ↓

Analogs

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Popular Name: N-[[2-[(tert-butylamino)methyl]benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-[(tert-butylamino)methyl]b…

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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) 3.98 10.8 -103.78 3 2 2 21 304.503 6 ↓
Hi High (pH 8-9.5) 3.98 9.71 -30.92 2 2 1 16 303.495 6 ↓

Analogs

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Popular Name: N-[[2-[(isobutylamino)methyl]benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-[(isobutylamino)methyl]ben…

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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 11.55 -111.27 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 3.92 10.45 -31.11 2 2 1 16 303.495 7 ↓

Analogs

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Popular Name: N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[4-fluoro-2-(methylaminomethy…

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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) 2.92 8.92 -102.95 3 2 2 21 280.412 5 ↓
Hi High (pH 8-9.5) 2.92 7.99 -25.33 2 2 1 16 279.404 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(ethylaminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-(ethylaminomethyl)-4-fluor…

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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) 3.29 9.78 -103.12 3 2 2 21 294.439 6 ↓
Hi High (pH 8-9.5) 3.29 8.91 -25.42 2 2 1 16 293.431 6 ↓

Analogs

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Popular Name: N-[[4-fluoro-2-(propylaminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[4-fluoro-2-(propylaminomethy…

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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 10.53 -104.99 3 2 2 21 308.466 7 ↓
Hi High (pH 8-9.5) 3.79 9.67 -25.74 2 2 1 16 307.458 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-2-[(isopropylamino)methyl]benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[4-fluoro-2-[(isopropylamino)…

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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) 3.59 10.3 -100.26 3 2 2 21 308.466 6 ↓
Hi High (pH 8-9.5) 3.59 9.18 -26.22 2 2 1 16 307.458 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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) 2.54 7.17 -111.86 4 2 2 32 266.385 4 ↓
Hi High (pH 8-9.5) 2.54 6.5 -25.9 3 2 1 30 265.377 4 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-methyl-cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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) 2.42 7.38 -115.42 4 2 2 32 248.395 4 ↓
Hi High (pH 8-9.5) 2.42 7.01 -30.53 3 2 1 30 247.387 4 ↓

Analogs

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Popular Name: N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]-N-propyl-cyclopropanamine N-[[2-(methylaminomethyl)benzoth…

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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 10.22 -107.99 3 2 2 21 290.476 7 ↓
Hi High (pH 8-9.5) 3.68 8.79 -35.02 2 2 1 16 289.468 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(ethylaminomethyl)benzothiophen-3-yl]methyl]-N-propyl-cyclopropanamine N-[[2-(ethylaminomethyl)benzothi…

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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) 4.05 11.08 -108.22 3 2 2 21 304.503 8 ↓
Hi High (pH 8-9.5) 4.05 9.71 -35.19 2 2 1 16 303.495 8 ↓

Analogs

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Popular Name: N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]-N-propyl-cyclopropanamine N-[[4-fluoro-2-(methylaminomethy…

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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 9.95 -104.04 3 2 2 21 308.466 7 ↓
Hi High (pH 8-9.5) 3.79 8.51 -29.33 2 2 1 16 307.458 7 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-propyl-cyclopropanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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) 3.42 8.08 -110.87 4 2 2 32 294.439 6 ↓
Hi High (pH 8-9.5) 3.42 7.69 -30.13 3 2 1 30 293.431 6 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-propyl-cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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 8.35 -114.64 4 2 2 32 276.449 6 ↓
Hi High (pH 8-9.5) 3.30 7.95 -35.54 3 2 1 30 275.441 6 ↓

Analogs

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Popular Name: N-ethyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-ethyl-N-[[2-(methylaminomethyl…

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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) 3.18 9.62 -106.01 3 2 2 21 276.449 6 ↓
Hi High (pH 8-9.5) 3.18 8.17 -34.63 2 2 1 16 275.441 6 ↓

Analogs

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Popular Name: N-ethyl-N-[[2-(ethylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-ethyl-N-[[2-(ethylaminomethyl)…

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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) 3.55 10.33 -106.32 3 2 2 21 290.476 7 ↓
Hi High (pH 8-9.5) 3.55 9.12 -31.56 2 2 1 16 289.468 7 ↓

Analogs

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Popular Name: N-ethyl-N-[[2-(propylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-ethyl-N-[[2-(propylaminomethyl…

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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) 4.05 11.27 -108.91 3 2 2 21 304.503 8 ↓
Hi High (pH 8-9.5) 4.05 9.89 -31.71 2 2 1 16 303.495 8 ↓

Analogs

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Popular Name: N-ethyl-N-[[2-[(isopropylamino)methyl]benzothiophen-3-yl]methyl]cyclopropanamine N-ethyl-N-[[2-[(isopropylamino)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) 3.85 10.86 -105.42 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 3.85 9.64 -35.22 2 2 1 16 303.495 7 ↓

Analogs

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Popular Name: N-ethyl-N-[[4-fluoro-2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-ethyl-N-[[4-fluoro-2-(methylam…

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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) 3.29 9.2 -102.85 3 2 2 21 294.439 6 ↓
Hi High (pH 8-9.5) 3.29 8.45 -28.54 2 2 1 16 293.431 6 ↓

Analogs

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Popular Name: N-ethyl-N-[[2-(ethylaminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]cyclopropanamine N-ethyl-N-[[2-(ethylaminomethyl)…

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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 10.53 -103.43 3 2 2 21 308.466 7 ↓
Hi High (pH 8-9.5) 3.67 9.12 -27.14 2 2 1 16 307.458 7 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-ethyl-cyclopropanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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) 2.92 6.98 -106.24 4 2 2 32 280.412 5 ↓
Hi High (pH 8-9.5) 2.92 7.78 -26.22 3 2 1 30 279.404 5 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-ethyl-cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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) 2.80 7.75 -112.51 4 2 2 32 262.422 5 ↓
Hi High (pH 8-9.5) 2.80 7.35 -32.15 3 2 1 30 261.414 5 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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) 3.35 5.74 -50.04 3 2 1 31 315.384 6 ↓
Hi High (pH 8-9.5) 3.35 6.17 -5.86 2 2 0 29 314.376 6 ↓
Lo Low (pH 4.5-6) 3.35 7.76 -119.71 4 2 2 32 316.392 6 ↓

Analogs

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Popular Name: N-butyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-butyl-N-[[2-(methylaminomethyl…

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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) 4.24 11.01 -109.32 3 2 2 21 304.503 8 ↓
Hi High (pH 8-9.5) 4.24 9.57 -35.75 2 2 1 16 303.495 8 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-butyl-cyclopropanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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) 3.98 8.86 -112.21 4 2 2 32 308.466 7 ↓
Hi High (pH 8-9.5) 3.98 9.26 -26.89 3 2 1 30 307.458 7 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-butyl-cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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) 3.86 9.13 -115.94 4 2 2 32 290.476 7 ↓
Hi High (pH 8-9.5) 3.86 8.73 -33 3 2 1 30 289.468 7 ↓

Analogs

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Popular Name: N-isobutyl-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-isobutyl-N-[[2-(methylaminomet…

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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 10.79 -105.84 3 2 2 21 304.503 7 ↓
Hi High (pH 8-9.5) 3.92 9.2 -35.17 2 2 1 16 303.495 7 ↓

Analogs

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Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-isobutyl-cyclopropanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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 8.74 -109.44 4 2 2 32 308.466 6 ↓
Hi High (pH 8-9.5) 3.66 8.62 -28.81 3 2 1 30 307.458 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-isobutyl-cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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) 3.55 8.76 -116.17 4 2 2 32 290.476 6 ↓
Hi High (pH 8-9.5) 3.55 8.51 -34.57 3 2 1 30 289.468 6 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-N-[[2-(methylaminomethyl)benzothiophen-3-yl]methyl]cyclopropanamine N-(2-methoxyethyl)-N-[[2-(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) 2.78 8.6 -104.03 3 3 2 30 306.475 8 ↓
Hi High (pH 8-9.5) 2.78 5.02 -4.45 1 3 0 24 304.459 8 ↓
Hi High (pH 8-9.5) 2.78 6.48 -41.26 2 3 1 29 305.467 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)-4-fluoro-benzothiophen-3-yl]methyl]-N-(2-methoxyethyl)cyclopropanamine N-[[2-(aminomethyl)-4-fluoro-ben…

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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) 2.52 6.93 -112.5 4 3 2 41 310.438 7 ↓
Hi High (pH 8-9.5) 2.52 5.01 -50.06 3 3 1 40 309.43 7 ↓
Hi High (pH 8-9.5) 2.52 4.61 -5.37 2 3 0 38 308.422 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(aminomethyl)benzothiophen-3-yl]methyl]-N-(2-methoxyethyl)cyclopropanamine N-[[2-(aminomethyl)benzothiophen…

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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) 2.41 6.77 -110.64 4 3 2 41 292.448 7 ↓
Hi High (pH 8-9.5) 2.41 4.57 -47.3 3 3 1 40 291.44 7 ↓
Hi High (pH 8-9.5) 2.41 4.17 -4.75 2 3 0 38 290.432 7 ↓

Analogs

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Popular Name: 2-[benzothiophen-3-ylmethyl(cyclopropyl)amino]ethanol 2-[benzothiophen-3-ylmethyl(cycl…

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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) 2.37 6.61 -34.78 2 2 1 25 248.371 5 ↓
Hi High (pH 8-9.5) 2.37 4.33 -5.32 1 2 0 23 247.363 5 ↓

Analogs

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Popular Name: 3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]-4-fluoro-benzothiophene-2-carboxylic 3-[[cyclopropyl(2-hydroxyethyl)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) 2.30 7.08 -34.18 2 4 0 65 309.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzothiophene-2-carboxylic 3-[[cyclopropyl(2-hydroxyethyl)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) 2.18 7.01 -39.75 2 4 0 65 291.372 6 ↓

Parameters Provided:

ring.id = 138118
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 = 138118 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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