UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 6.15 -40.76 1 4 1 34 269.39 6 ↓
Mid Mid (pH 6-8) 1.04 3.9 -6.13 0 4 0 33 268.382 6 ↓
Mid Mid (pH 6-8) 1.04 6.17 -41.09 1 4 1 34 269.39 6 ↓

Analogs

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Popular Name: 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-isopentyl-piperazin-1-yl]methyl]-2-thienyl]ethanone 1-[4-[[(3S)-3-(2-hydroxyethyl)-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) 2.64 5.8 -37.77 2 4 1 45 339.525 8 ↓
Hi High (pH 8-9.5) 2.64 3.6 -8.68 1 4 0 44 338.517 8 ↓
Mid Mid (pH 6-8) 2.64 5.85 -43.34 2 4 1 45 339.525 8 ↓

Analogs

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Popular Name: 1-tert-butyl-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]urea 1-tert-butyl-3-[(2R)-2-(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) 2.03 4.41 -40.72 3 5 1 49 325.502 5 ↓
Hi High (pH 8-9.5) 2.03 2.04 -7.41 2 5 0 48 324.494 5 ↓
Mid Mid (pH 6-8) 2.03 4.38 -37.8 3 5 1 49 325.502 5 ↓

Analogs

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Popular Name: 1-tert-butyl-3-[(2S)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]urea 1-tert-butyl-3-[(2S)-2-(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) 2.03 4.72 -40.1 3 5 1 49 325.502 5 ↓
Hi High (pH 8-9.5) 2.03 2.34 -7.64 2 5 0 48 324.494 5 ↓
Mid Mid (pH 6-8) 2.03 4.39 -38.3 3 5 1 49 325.502 5 ↓

Analogs

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Popular Name: 2-ethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]butanamide 2-ethyl-N-[(2S)-2-(4-methylpiper…

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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) 2.64 6.88 -39.01 2 4 1 37 324.514 7 ↓
Mid Mid (pH 6-8) 2.64 6.5 -37.81 2 4 1 37 324.514 7 ↓
Mid Mid (pH 6-8) 2.64 4.93 -6.91 1 4 0 36 323.506 7 ↓

Analogs

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Popular Name: 2-ethyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]butanamide 2-ethyl-N-[(2R)-2-(4-methylpiper…

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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) 2.64 6.55 -41.03 2 4 1 37 324.514 7 ↓
Mid Mid (pH 6-8) 2.64 6.5 -38.53 2 4 1 37 324.514 7 ↓
Mid Mid (pH 6-8) 2.64 3.98 -7.08 1 4 0 36 323.506 7 ↓

Analogs

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Popular Name: N'-(2-methoxyethyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N'-(2-methoxyethyl)-N-[(2S)-2-(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) -0.40 1.4 -40.14 3 7 1 75 355.484 8 ↓
Mid Mid (pH 6-8) -0.40 1.19 -40.83 3 7 1 75 355.484 8 ↓
Mid Mid (pH 6-8) -0.40 -1.07 -7.31 2 7 0 74 354.476 8 ↓

Analogs

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Popular Name: N'-(2-methoxyethyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N'-(2-methoxyethyl)-N-[(2R)-2-(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) -0.40 1.92 -40.85 3 7 1 75 355.484 8 ↓
Mid Mid (pH 6-8) -0.40 1.59 -40.44 3 7 1 75 355.484 8 ↓
Mid Mid (pH 6-8) -0.40 -0.55 -8.06 2 7 0 74 354.476 8 ↓

Analogs

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Popular Name: N-ethyl-N'-[(2S)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N-ethyl-N'-[(2S)-2-(4-methylpipe…

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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) -0.01 2.34 -39.81 3 6 1 66 325.458 6 ↓
Mid Mid (pH 6-8) -0.01 2.13 -40.3 3 6 1 66 325.458 6 ↓
Mid Mid (pH 6-8) -0.01 -0.13 -6.46 2 6 0 65 324.45 6 ↓

Analogs

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Popular Name: N-ethyl-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N-ethyl-N'-[(2R)-2-(4-methylpipe…

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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) -0.01 2.87 -39.47 3 6 1 66 325.458 6 ↓
Mid Mid (pH 6-8) -0.01 2.53 -39.72 3 6 1 66 325.458 6 ↓
Mid Mid (pH 6-8) -0.01 0.4 -7.21 2 6 0 65 324.45 6 ↓

Analogs

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Popular Name: N-isopropyl-N'-[(2S)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N-isopropyl-N'-[(2S)-2-(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) 0.29 3.14 -39.63 3 6 1 66 339.485 6 ↓
Mid Mid (pH 6-8) 0.29 2.93 -40 3 6 1 66 339.485 6 ↓
Mid Mid (pH 6-8) 0.29 0.67 -6.39 2 6 0 65 338.477 6 ↓

Analogs

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Popular Name: N-isopropyl-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N-isopropyl-N'-[(2R)-2-(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) 0.29 3.68 -39.17 3 6 1 66 339.485 6 ↓
Mid Mid (pH 6-8) 0.29 3.34 -39.44 3 6 1 66 339.485 6 ↓
Mid Mid (pH 6-8) 0.29 1.2 -7.15 2 6 0 65 338.477 6 ↓

Analogs

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Popular Name: N-isobutyl-N'-[(2S)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N-isobutyl-N'-[(2S)-2-(4-methylp…

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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) 0.74 3.85 -39.54 3 6 1 66 353.512 7 ↓
Mid Mid (pH 6-8) 0.74 3.64 -40.1 3 6 1 66 353.512 7 ↓
Mid Mid (pH 6-8) 0.74 1.38 -5.91 2 6 0 65 352.504 7 ↓

Analogs

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Popular Name: N-isobutyl-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(3-thienyl)ethyl]oxamide N-isobutyl-N'-[(2R)-2-(4-methylp…

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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) 0.74 4.38 -39.22 3 6 1 66 353.512 7 ↓
Mid Mid (pH 6-8) 0.74 4.04 -39.4 3 6 1 66 353.512 7 ↓
Mid Mid (pH 6-8) 0.74 1.9 -6.68 2 6 0 65 352.504 7 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[4-(3-thienylmethyl)piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-(3-t…

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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 5.71 -6.79 0 3 0 24 286.828 4 ↓
Lo Low (pH 4.5-6) 1.89 7.94 -47.06 1 3 1 25 287.836 4 ↓

Analogs

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Popular Name: (2S)-3-chloro-2-methyl-1-[4-(3-thienylmethyl)piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-(3-t…

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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 5.61 -6.83 0 3 0 24 286.828 4 ↓
Lo Low (pH 4.5-6) 1.89 7.82 -46.69 1 3 1 25 287.836 4 ↓

Analogs

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Popular Name: 1-(2,2-difluoroethyl)-4-[(5-nitro-3-thienyl)methyl]piperazine 1-(2,2-difluoroethyl)-4-[(5-nitr…

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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) 1.87 4.5 -10.76 0 5 0 52 291.323 5 ↓
Mid Mid (pH 6-8) 1.87 6.76 -53.49 1 5 1 53 292.331 5 ↓

Analogs

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Popular Name: 3-(ethylamino)-1-[4-(3-thienylmethyl)piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-(3-thienylme…

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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) 0.62 4.65 -45.39 2 4 1 40 282.433 6 ↓
Lo Low (pH 4.5-6) 0.62 6.86 -101.6 3 4 2 41 283.441 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[4-(3-thienylmethyl)piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-(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) 1.51 4.45 -36.57 2 4 1 40 296.46 5 ↓
Hi High (pH 8-9.5) 1.51 4.52 -6.4 1 4 0 36 295.452 5 ↓
Lo Low (pH 4.5-6) 1.51 6.67 -96.19 3 4 2 41 297.468 5 ↓

Analogs

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Popular Name: 2-methyl-2-(methylamino)-1-[4-(3-thienylmethyl)piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-1-[4-(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) 1.14 3.62 -37.75 2 4 1 40 282.433 4 ↓
Hi High (pH 8-9.5) 1.14 3.74 -6.3 1 4 0 36 281.425 4 ↓
Lo Low (pH 4.5-6) 1.14 5.85 -96.26 3 4 2 41 283.441 4 ↓

Analogs

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Popular Name: (2S)-2-bromo-1-[4-(3-thienylmethyl)piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-(3-thienylmeth…

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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) 2.14 5.88 -7.37 0 3 0 24 331.279 4 ↓
Lo Low (pH 4.5-6) 2.14 8.11 -46.28 1 3 1 25 332.287 4 ↓

Analogs

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Popular Name: (2R)-2-bromo-1-[4-(3-thienylmethyl)piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-(3-thienylmeth…

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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) 2.14 5.82 -7.38 0 3 0 24 331.279 4 ↓
Lo Low (pH 4.5-6) 2.14 8.04 -46.11 1 3 1 25 332.287 4 ↓

Analogs

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Popular Name: N-allyl-4-(3-thienylmethyl)piperazine-1-carbothioamide N-allyl-4-(3-thienylmethyl)piper…

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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) 2.06 6.27 -10.25 1 3 0 19 281.45 6 ↓
Mid Mid (pH 6-8) 2.06 8.47 -52.5 2 3 1 20 282.458 6 ↓

Analogs

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Popular Name: N-methyl-4-(3-thienylmethyl)piperazine-1-carbothioamide N-methyl-4-(3-thienylmethyl)pipe…

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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) 1.41 4.88 -12.55 1 3 0 19 255.412 4 ↓
Mid Mid (pH 6-8) 1.41 7.11 -53.63 2 3 1 20 256.42 4 ↓

Analogs

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Popular Name: N-(2-methoxyethyl)-4-(3-thienylmethyl)piperazine-1-carbothioamide N-(2-methoxyethyl)-4-(3-thienylm…

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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) 1.40 4.79 -10.66 1 4 0 28 299.465 7 ↓
Mid Mid (pH 6-8) 1.40 7 -52.19 2 4 1 29 300.473 7 ↓

Analogs

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Popular Name: N-isopropyl-4-(3-thienylmethyl)piperazine-1-carbothioamide N-isopropyl-4-(3-thienylmethyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 6.4 -11.51 1 3 0 19 283.466 5 ↓
Mid Mid (pH 6-8) 2.08 8.63 -52.3 2 3 1 20 284.474 5 ↓

Analogs

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Popular Name: N-(2-methylallyl)-4-(3-thienylmethyl)piperazine-1-carbothioamide N-(2-methylallyl)-4-(3-thienylme…

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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) 2.60 6.9 -10.81 1 3 0 19 295.477 6 ↓
Mid Mid (pH 6-8) 2.60 9.12 -51.82 2 3 1 20 296.485 6 ↓

Analogs

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Popular Name: N-(3-methylsulfanylpropyl)-4-(3-thienylmethyl)piperazine-1-carbothioamide N-(3-methylsulfanylpropyl)-4-(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) 2.21 7.68 -11.73 1 3 0 19 329.56 8 ↓
Mid Mid (pH 6-8) 2.21 9.91 -53.29 2 3 1 20 330.568 8 ↓

Analogs

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Popular Name: N-[3-(dimethylamino)propyl]-4-(3-thienylmethyl)piperazine-1-carbothioamide N-[3-(dimethylamino)propyl]-4-(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) 1.71 7.76 -48.32 2 4 1 23 327.543 8 ↓
Mid Mid (pH 6-8) 1.71 9.99 -103.7 3 4 2 24 328.551 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.51 7.24 -13.9 1 5 0 45 341.502 9 ↓
Mid Mid (pH 6-8) 1.51 9.47 -54.82 2 5 1 46 342.51 9 ↓

Analogs

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Popular Name: (2S,6R)-1-[(5-bromo-3-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6R)-1-[(5-bromo-3-thienyl)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) 2.22 3.77 -37.21 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.22 2.42 -2.62 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2S,6S)-1-[(5-bromo-3-thienyl)methyl]-2,6-dimethyl-piperazine (2S,6S)-1-[(5-bromo-3-thienyl)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) 2.22 4.35 -38.72 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.22 3.18 -1.92 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2R,6R)-1-[(5-bromo-3-thienyl)methyl]-2,6-dimethyl-piperazine (2R,6R)-1-[(5-bromo-3-thienyl)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) 2.22 4.3 -39.28 2 2 1 20 290.25 2 ↓
Hi High (pH 8-9.5) 2.22 3.14 -1.94 1 2 0 15 289.242 2 ↓

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-(3-thienylmethyl)piperazine (2S,6R)-2,6-dimethyl-1-(3-thieny…

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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 3.04 -36.42 2 2 1 20 211.354 2 ↓
Hi High (pH 8-9.5) 1.28 1.69 -2.59 1 2 0 15 210.346 2 ↓

Analogs

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Popular Name: (2S,6S)-2,6-dimethyl-1-(3-thienylmethyl)piperazine (2S,6S)-2,6-dimethyl-1-(3-thieny…

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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 3.62 -37.98 2 2 1 20 211.354 2 ↓
Hi High (pH 8-9.5) 1.28 2.45 -2.07 1 2 0 15 210.346 2 ↓

Analogs

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Popular Name: (2R,6R)-2,6-dimethyl-1-(3-thienylmethyl)piperazine (2R,6R)-2,6-dimethyl-1-(3-thieny…

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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 3.58 -37.88 2 2 1 20 211.354 2 ↓
Hi High (pH 8-9.5) 1.28 2.25 -1.87 1 2 0 15 210.346 2 ↓

Analogs

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Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)butan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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) 2.35 6.06 -90.87 4 3 2 35 297.512 6 ↓
Hi High (pH 8-9.5) 2.35 4.08 -39.92 3 3 1 34 296.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)butan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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) 2.35 6.67 -98.27 4 3 2 35 297.512 6 ↓
Hi High (pH 8-9.5) 2.35 4.76 -38.26 3 3 1 34 296.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)butan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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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) 2.35 6.61 -93.33 4 3 2 35 297.512 6 ↓
Hi High (pH 8-9.5) 2.35 4.72 -39.82 3 3 1 34 296.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)butan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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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) 2.35 6.66 -93.25 4 3 2 35 297.512 6 ↓
Hi High (pH 8-9.5) 2.35 4.05 -42.5 3 3 1 34 296.504 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)propan-2-amine (1S,2R)-1-[4-[(1R)-1-methylpropy…

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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) 1.82 5.18 -90.75 4 3 2 35 283.485 5 ↓
Hi High (pH 8-9.5) 1.82 2.95 -1.73 2 3 0 32 281.469 5 ↓
Hi High (pH 8-9.5) 1.82 3.22 -40.46 3 3 1 34 282.477 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)propan-2-amine (1S,2R)-1-[4-[(1S)-1-methylpropy…

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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) 1.82 5.87 -98.06 4 3 2 35 283.485 5 ↓
Hi High (pH 8-9.5) 1.82 3.99 -39 3 3 1 34 282.477 5 ↓
Hi High (pH 8-9.5) 1.82 3.3 -0.9 2 3 0 32 281.469 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)propan-2-amine (1R,2R)-1-[4-[(1R)-1-methylpropy…

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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) 1.82 5.72 -93.2 4 3 2 35 283.485 5 ↓
Hi High (pH 8-9.5) 1.82 3.52 -1 2 3 0 32 281.469 5 ↓
Hi High (pH 8-9.5) 1.82 3.94 -40.17 3 3 1 34 282.477 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-1-(3-thienyl)propan-2-amine (1R,2R)-1-[4-[(1S)-1-methylpropy…

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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) 1.82 5.08 -99.71 4 3 2 35 283.485 5 ↓
Hi High (pH 8-9.5) 1.82 3.63 -1.02 2 3 0 32 281.469 5 ↓
Hi High (pH 8-9.5) 1.82 3.98 -39.03 3 3 1 34 282.477 5 ↓

Analogs

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Popular Name: (2R)-2-(2,5-dimethyl-3-thienyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanamine (2R)-2-(2,5-dimethyl-3-thienyl)-…

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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) 1.86 6.5 -114.58 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 1.86 4.52 -46.43 3 3 1 34 296.504 5 ↓
Hi High (pH 8-9.5) 1.86 4.47 -2.5 2 3 0 32 295.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2,5-dimethyl-3-thienyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanamine (2R)-2-(2,5-dimethyl-3-thienyl)-…

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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) 1.86 6.51 -114.61 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 1.86 4.4 -2.49 2 3 0 32 295.496 5 ↓
Hi High (pH 8-9.5) 1.86 4.59 -45.95 3 3 1 34 296.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethyl-3-thienyl)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]ethanamine (2S)-2-(2,5-dimethyl-3-thienyl)-…

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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) 1.86 7.08 -101.43 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 1.86 5.27 -41.52 3 3 1 34 296.504 5 ↓
Hi High (pH 8-9.5) 1.86 4.58 -1.72 2 3 0 32 295.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(2,5-dimethyl-3-thienyl)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]ethanamine (2S)-2-(2,5-dimethyl-3-thienyl)-…

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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) 1.86 7.11 -101.66 4 3 2 35 297.512 5 ↓
Hi High (pH 8-9.5) 1.86 5.17 -41.18 3 3 1 34 296.504 5 ↓
Hi High (pH 8-9.5) 1.86 4.59 -1.63 2 3 0 32 295.496 5 ↓

Analogs

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Popular Name: (2R)-2-(4-isobutylpiperazin-1-yl)-2-(3-thienyl)ethanamine (2R)-2-(4-isobutylpiperazin-1-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) 1.33 4.98 -103.49 4 3 2 35 269.458 5 ↓
Hi High (pH 8-9.5) 1.33 3.3 -1.74 2 3 0 32 267.442 5 ↓
Hi High (pH 8-9.5) 1.33 3 -45.15 3 3 1 34 268.45 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-isobutylpiperazin-1-yl)-2-(3-thienyl)ethanamine (2S)-2-(4-isobutylpiperazin-1-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) 1.33 5.04 -97.38 4 3 2 35 269.458 5 ↓
Hi High (pH 8-9.5) 1.33 3.05 -42.88 3 3 1 34 268.45 5 ↓
Hi High (pH 8-9.5) 1.33 2.77 -1.59 2 3 0 32 267.442 5 ↓

Parameters Provided:

ring.id = 19497
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 = 19497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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