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Analogs

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Popular Name: (7R)-N2,5,5-trimethyl-N2-(3-thienylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2,5,5-trimethyl-N2-(3-thie…

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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) 1.52 6.94 -45.66 3 3 1 44 308.496 3 ↓
Hi High (pH 8-9.5) 1.52 6.62 -7.15 2 3 0 42 307.488 3 ↓
Mid Mid (pH 6-8) 1.52 7.26 -97.31 4 3 2 45 309.504 3 ↓

Analogs

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Popular Name: (7S)-N2,5,5-trimethyl-N2-(3-thienylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2,5,5-trimethyl-N2-(3-thie…

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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) 1.52 6.94 -45.25 3 3 1 44 308.496 3 ↓
Hi High (pH 8-9.5) 1.52 6.62 -6.03 2 3 0 42 307.488 3 ↓
Mid Mid (pH 6-8) 1.52 7.26 -97.61 4 3 2 45 309.504 3 ↓

Analogs

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Popular Name: (7R)-N2-methyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-methyl-N2-(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) 0.63 6.06 -44.2 3 3 1 44 280.442 3 ↓
Hi High (pH 8-9.5) 0.63 5.74 -6.95 2 3 0 42 279.434 3 ↓
Mid Mid (pH 6-8) 0.63 6.41 -96.11 4 3 2 45 281.45 3 ↓

Analogs

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Popular Name: (7S)-N2-methyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-methyl-N2-(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) 0.63 6.07 -44.54 3 3 1 44 280.442 3 ↓
Hi High (pH 8-9.5) 0.63 5.74 -5.81 2 3 0 42 279.434 3 ↓
Mid Mid (pH 6-8) 0.63 6.4 -95.81 4 3 2 45 281.45 3 ↓

Analogs

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Popular Name: (7R)-N2-[(5-bromo-3-thienyl)methyl]-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-[(5-bromo-3-thienyl)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) 2.45 7.68 -46.62 3 3 1 44 387.392 3 ↓
Hi High (pH 8-9.5) 2.45 7.36 -7.97 2 3 0 42 386.384 3 ↓
Mid Mid (pH 6-8) 2.45 7.99 -96.92 4 3 2 45 388.4 3 ↓

Analogs

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Popular Name: (7S)-N2-[(5-bromo-3-thienyl)methyl]-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-[(5-bromo-3-thienyl)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) 2.45 7.67 -45.81 3 3 1 44 387.392 3 ↓
Hi High (pH 8-9.5) 2.45 7.35 -6.94 2 3 0 42 386.384 3 ↓
Mid Mid (pH 6-8) 2.45 7.99 -98.14 4 3 2 45 388.4 3 ↓

Analogs

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Popular Name: (7R)-N2-[(5-bromo-3-thienyl)methyl]-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-[(5-bromo-3-thienyl)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) 1.56 6.79 -43.81 3 3 1 44 359.338 3 ↓
Hi High (pH 8-9.5) 1.56 6.47 -5.7 2 3 0 42 358.33 3 ↓
Mid Mid (pH 6-8) 1.56 7.14 -100.22 4 3 2 45 360.346 3 ↓

Analogs

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Popular Name: (7S)-N2-[(5-bromo-3-thienyl)methyl]-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-[(5-bromo-3-thienyl)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) 1.56 6.8 -44.13 3 3 1 44 359.338 3 ↓
Hi High (pH 8-9.5) 1.56 6.47 -4.63 2 3 0 42 358.33 3 ↓
Mid Mid (pH 6-8) 1.56 7.13 -100.1 4 3 2 45 360.346 3 ↓

Analogs

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Popular Name: (7R)-N2,N7,5,5-tetramethyl-N2-(3-thienylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2,N7,5,5-tetramethyl-N2-(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) 3.77 8.7 -40 2 3 1 33 322.523 4 ↓
Hi High (pH 8-9.5) 3.77 7.29 -7.3 1 3 0 28 321.515 4 ↓
Mid Mid (pH 6-8) 3.77 9.01 -90.82 3 3 2 34 323.531 4 ↓

Analogs

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Popular Name: (7S)-N2,N7,5,5-tetramethyl-N2-(3-thienylmethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2,N7,5,5-tetramethyl-N2-(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) 3.77 8.71 -39.67 2 3 1 33 322.523 4 ↓
Hi High (pH 8-9.5) 3.77 7.28 -5.95 1 3 0 28 321.515 4 ↓
Mid Mid (pH 6-8) 3.77 9.01 -91.19 3 3 2 34 323.531 4 ↓

Analogs

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Popular Name: (7R)-N2,N7-dimethyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2,N7-dimethyl-N2-(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) 2.88 7.82 -39.6 2 3 1 33 294.469 4 ↓
Hi High (pH 8-9.5) 2.88 6.41 -6.39 1 3 0 28 293.461 4 ↓
Mid Mid (pH 6-8) 2.88 8.12 -89.52 3 3 2 34 295.477 4 ↓

Analogs

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Popular Name: (7S)-N2,N7-dimethyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2,N7-dimethyl-N2-(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) 2.88 7.81 -39.31 2 3 1 33 294.469 4 ↓
Hi High (pH 8-9.5) 2.88 6.4 -7.83 1 3 0 28 293.461 4 ↓
Mid Mid (pH 6-8) 2.88 8.12 -89.76 3 3 2 34 295.477 4 ↓

Analogs

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Popular Name: (7R)-N7-ethyl-N2-methyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N7-ethyl-N2-methyl-N2-(3-th…

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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) 3.26 8.67 -38.1 2 3 1 33 308.496 5 ↓
Hi High (pH 8-9.5) 3.26 7.33 -6.19 1 3 0 28 307.488 5 ↓
Mid Mid (pH 6-8) 3.26 8.98 -88.9 3 3 2 34 309.504 5 ↓

Analogs

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Popular Name: (7S)-N7-ethyl-N2-methyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N7-ethyl-N2-methyl-N2-(3-th…

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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) 3.26 8.66 -37.89 2 3 1 33 308.496 5 ↓
Hi High (pH 8-9.5) 3.26 7.32 -7.63 1 3 0 28 307.488 5 ↓
Mid Mid (pH 6-8) 3.26 8.98 -89.17 3 3 2 34 309.504 5 ↓

Analogs

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Popular Name: (7R)-N2-methyl-N7-propyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-methyl-N7-propyl-N2-(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) 3.76 9.43 -38.71 2 3 1 33 322.523 6 ↓
Hi High (pH 8-9.5) 3.76 8.1 -6.06 1 3 0 28 321.515 6 ↓
Mid Mid (pH 6-8) 3.76 9.74 -90.53 3 3 2 34 323.531 6 ↓

Analogs

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Popular Name: (7S)-N2-methyl-N7-propyl-N2-(3-thienylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-methyl-N7-propyl-N2-(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) 3.76 9.42 -38.41 2 3 1 33 322.523 6 ↓
Hi High (pH 8-9.5) 3.76 8.08 -7.52 1 3 0 28 321.515 6 ↓
Mid Mid (pH 6-8) 3.76 9.74 -90.77 3 3 2 34 323.531 6 ↓

Analogs

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Popular Name: (7R)-N2-[(5-bromo-3-thienyl)methyl]-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-[(5-bromo-3-thienyl)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) 3.82 8.55 -40.47 2 3 1 33 373.365 4 ↓
Hi High (pH 8-9.5) 3.82 7.14 -7.29 1 3 0 28 372.357 4 ↓
Mid Mid (pH 6-8) 3.82 8.85 -89.37 3 3 2 34 374.373 4 ↓

Analogs

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Popular Name: (7S)-N2-[(5-bromo-3-thienyl)methyl]-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-[(5-bromo-3-thienyl)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) 3.82 8.54 -39.87 2 3 1 33 373.365 4 ↓
Hi High (pH 8-9.5) 3.82 7.13 -8.68 1 3 0 28 372.357 4 ↓
Mid Mid (pH 6-8) 3.82 8.85 -90.42 3 3 2 34 374.373 4 ↓

Analogs

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Popular Name: (7R)-N2-[(5-bromo-3-thienyl)methyl]-N7-ethyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diam (7R)-N2-[(5-bromo-3-thienyl)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) 4.19 9.4 -39.03 2 3 1 33 387.392 5 ↓
Hi High (pH 8-9.5) 4.19 8.06 -7.15 1 3 0 28 386.384 5 ↓
Mid Mid (pH 6-8) 4.19 9.71 -88.81 3 3 2 34 388.4 5 ↓

Analogs

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Popular Name: (7S)-N2-[(5-bromo-3-thienyl)methyl]-N7-ethyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diam (7S)-N2-[(5-bromo-3-thienyl)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) 4.19 9.39 -38.44 2 3 1 33 387.392 5 ↓
Hi High (pH 8-9.5) 4.19 8.05 -8.48 1 3 0 28 386.384 5 ↓
Mid Mid (pH 6-8) 4.19 9.71 -89.82 3 3 2 34 388.4 5 ↓

Analogs

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Popular Name: (7R)-5,5-dimethyl-2-[methyl(3-thienylmethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-5,5-dimethyl-2-[methyl(3-th…

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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) 3.22 6.3 -7.81 1 3 0 36 308.472 3 ↓
Mid Mid (pH 6-8) 3.22 6.7 -27.1 2 3 1 38 309.48 3 ↓

Analogs

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Popular Name: (7S)-5,5-dimethyl-2-[methyl(3-thienylmethyl)amino]-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-5,5-dimethyl-2-[methyl(3-th…

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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) 3.22 6.3 -7.8 1 3 0 36 308.472 3 ↓
Mid Mid (pH 6-8) 3.22 6.7 -26.87 2 3 1 38 309.48 3 ↓

Analogs

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Popular Name: (7R)-2-[methyl(3-thienylmethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-[methyl(3-thienylmethyl)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) 2.33 5.48 -7.46 1 3 0 36 280.418 3 ↓
Lo Low (pH 4.5-6) 2.33 5.82 -26.92 2 3 1 38 281.426 3 ↓

Analogs

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Popular Name: (7S)-2-[methyl(3-thienylmethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[methyl(3-thienylmethyl)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) 2.33 5.48 -7.31 1 3 0 36 280.418 3 ↓
Lo Low (pH 4.5-6) 2.33 5.82 -27.12 2 3 1 38 281.426 3 ↓

Analogs

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Popular Name: (7R)-2-[(5-bromo-3-thienyl)methyl-methyl-amino]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-2-[(5-bromo-3-thienyl)methy…

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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) 4.15 7.03 -8.7 1 3 0 36 387.368 3 ↓
Mid Mid (pH 6-8) 4.15 7.43 -29.05 2 3 1 38 388.376 3 ↓

Analogs

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Popular Name: (7S)-2-[(5-bromo-3-thienyl)methyl-methyl-amino]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-2-[(5-bromo-3-thienyl)methy…

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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) 4.15 7.03 -8.55 1 3 0 36 387.368 3 ↓
Mid Mid (pH 6-8) 4.15 7.43 -28.71 2 3 1 38 388.376 3 ↓

Analogs

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Popular Name: (7R)-2-[(5-bromo-3-thienyl)methyl-methyl-amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-[(5-bromo-3-thienyl)methy…

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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) 3.26 6.21 -6.22 1 3 0 36 359.314 3 ↓
Lo Low (pH 4.5-6) 3.26 6.55 -28.95 2 3 1 38 360.322 3 ↓

Analogs

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Popular Name: (7S)-2-[(5-bromo-3-thienyl)methyl-methyl-amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[(5-bromo-3-thienyl)methy…

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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) 3.26 6.21 -6.2 1 3 0 36 359.314 3 ↓
Lo Low (pH 4.5-6) 3.26 6.55 -29.12 2 3 1 38 360.322 3 ↓

Parameters Provided:

ring.id = 158295
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 = 158295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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