UCSF
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Analogs

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

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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) 1.93 6.85 -44.84 3 3 1 44 280.461 2 ↓
Hi High (pH 8-9.5) 1.93 6.52 -5.89 2 3 0 42 279.453 2 ↓
Mid Mid (pH 6-8) 1.93 7.17 -93.73 4 3 2 45 281.469 2 ↓

Analogs

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

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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) 1.93 6.85 -44.95 3 3 1 44 280.461 2 ↓
Hi High (pH 8-9.5) 1.93 6.53 -4.67 2 3 0 42 279.453 2 ↓
Mid Mid (pH 6-8) 1.93 7.17 -93.67 4 3 2 45 281.469 2 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N2-methyl-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) 1.04 5.97 -44.28 3 3 1 44 252.407 2 ↓
Hi High (pH 8-9.5) 1.04 5.64 -6.24 2 3 0 42 251.399 2 ↓
Mid Mid (pH 6-8) 1.04 6.29 -92.06 4 3 2 45 253.415 2 ↓

Analogs

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Popular Name: (7S)-N2-cyclopentyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N2-methyl-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) 1.04 5.97 -44.35 3 3 1 44 252.407 2 ↓
Hi High (pH 8-9.5) 1.04 5.65 -5.12 2 3 0 42 251.399 2 ↓
Mid Mid (pH 6-8) 1.04 6.29 -91.99 4 3 2 45 253.415 2 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N2-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N2-ethyl-5,5…

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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) 2.31 7.93 -42.7 3 3 1 44 294.488 3 ↓
Hi High (pH 8-9.5) 2.31 7.61 -5.07 2 3 0 42 293.48 3 ↓
Mid Mid (pH 6-8) 2.31 7.93 -93.53 4 3 2 45 295.496 3 ↓

Analogs

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Popular Name: (7S)-N2-cyclopentyl-N2-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N2-ethyl-5,5…

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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) 2.31 7.93 -42.91 3 3 1 44 294.488 3 ↓
Hi High (pH 8-9.5) 2.31 7.61 -3.91 2 3 0 42 293.48 3 ↓
Mid Mid (pH 6-8) 2.31 7.94 -93.67 4 3 2 45 295.496 3 ↓

Analogs

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

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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) 1.42 7.05 -42.26 3 3 1 44 266.434 3 ↓
Hi High (pH 8-9.5) 1.42 6.73 -5.5 2 3 0 42 265.426 3 ↓
Mid Mid (pH 6-8) 1.42 7.06 -91.93 4 3 2 45 267.442 3 ↓

Analogs

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

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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) 1.42 7.06 -42.45 3 3 1 44 266.434 3 ↓
Hi High (pH 8-9.5) 1.42 6.73 -4.35 2 3 0 42 265.426 3 ↓
Mid Mid (pH 6-8) 1.42 7.06 -92.03 4 3 2 45 267.442 3 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N2,N7,5,5-tetramethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N2,N7,5,5-te…

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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) 4.18 8.6 -39.07 2 3 1 33 294.488 3 ↓
Hi High (pH 8-9.5) 4.18 7.18 -6.04 1 3 0 28 293.48 3 ↓
Mid Mid (pH 6-8) 4.18 8.92 -87.33 3 3 2 34 295.496 3 ↓

Analogs

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Popular Name: (7S)-N2-cyclopentyl-N2,N7,5,5-tetramethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N2,N7,5,5-te…

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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) 4.18 8.6 -39.1 2 3 1 33 294.488 3 ↓
Hi High (pH 8-9.5) 4.18 7.19 -4.63 1 3 0 28 293.48 3 ↓
Mid Mid (pH 6-8) 4.18 8.92 -87.36 3 3 2 34 295.496 3 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N7-ethyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N7-ethyl-N2,…

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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) 4.56 9.71 -86.65 3 3 2 34 309.523 4 ↓
Hi High (pH 8-9.5) 4.56 8.06 -4.36 1 3 0 28 307.507 4 ↓
Mid Mid (pH 6-8) 4.56 9.35 -37.31 2 3 1 33 308.515 4 ↓

Analogs

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Popular Name: (7S)-N2-cyclopentyl-N7-ethyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N7-ethyl-N2,…

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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) 4.56 9.77 -86.57 3 3 2 34 309.523 4 ↓
Hi High (pH 8-9.5) 4.56 8.11 -5.89 1 3 0 28 307.507 4 ↓
Mid Mid (pH 6-8) 4.56 9.45 -37.54 2 3 1 33 308.515 4 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N2,N7-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 7.71 -38.63 2 3 1 33 266.434 3 ↓
Hi High (pH 8-9.5) 3.30 6.31 -5.06 1 3 0 28 265.426 3 ↓
Mid Mid (pH 6-8) 3.30 8.03 -86.04 3 3 2 34 267.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopentyl-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N2,N7-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 7.71 -38.7 2 3 1 33 266.434 3 ↓
Hi High (pH 8-9.5) 3.30 6.3 -6.44 1 3 0 28 265.426 3 ↓
Mid Mid (pH 6-8) 3.30 8.03 -86.01 3 3 2 34 267.442 3 ↓

Analogs

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

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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 8.48 -36.97 2 3 1 33 280.461 4 ↓
Hi High (pH 8-9.5) 3.67 7.18 -4.73 1 3 0 28 279.453 4 ↓
Mid Mid (pH 6-8) 3.67 8.82 -85.46 3 3 2 34 281.469 4 ↓

Analogs

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

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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 8.57 -37.26 2 3 1 33 280.461 4 ↓
Hi High (pH 8-9.5) 3.67 7.22 -6.31 1 3 0 28 279.453 4 ↓
Mid Mid (pH 6-8) 3.67 8.89 -85.44 3 3 2 34 281.469 4 ↓

Analogs

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

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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 9.33 -37.73 2 3 1 33 294.488 5 ↓
Hi High (pH 8-9.5) 4.17 7.99 -4.7 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.17 9.65 -86.98 3 3 2 34 295.496 5 ↓

Analogs

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

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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 9.25 -37.63 2 3 1 33 294.488 5 ↓
Hi High (pH 8-9.5) 4.17 7.93 -6.09 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.17 9.6 -87.1 3 3 2 34 295.496 5 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N2-ethyl-N7,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N2-ethyl-N7,…

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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) 4.56 9.69 -37.16 2 3 1 33 308.515 4 ↓
Hi High (pH 8-9.5) 4.56 8.27 -5.3 1 3 0 28 307.507 4 ↓
Mid Mid (pH 6-8) 4.56 9.71 -87.19 3 3 2 34 309.523 4 ↓

Analogs

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Popular Name: (7S)-N2-cyclopentyl-N2-ethyl-N7,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N2-ethyl-N7,…

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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) 4.56 9.69 -37.27 2 3 1 33 308.515 4 ↓
Hi High (pH 8-9.5) 4.56 8.27 -3.88 1 3 0 28 307.507 4 ↓
Mid Mid (pH 6-8) 4.56 9.69 -87.29 3 3 2 34 309.523 4 ↓

Analogs

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

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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 8.8 -36.77 2 3 1 33 280.461 4 ↓
Hi High (pH 8-9.5) 3.67 7.38 -5.77 1 3 0 28 279.453 4 ↓
Mid Mid (pH 6-8) 3.67 8.81 -85.84 3 3 2 34 281.469 4 ↓

Analogs

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

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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 8.8 -36.89 2 3 1 33 280.461 4 ↓
Hi High (pH 8-9.5) 3.67 7.39 -4.24 1 3 0 28 279.453 4 ↓
Mid Mid (pH 6-8) 3.67 8.8 -86.01 3 3 2 34 281.469 4 ↓

Analogs

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Popular Name: (7R)-N2-cyclopentyl-N2,N7-diethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopentyl-N2,N7-diethy…

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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 9.65 -35.29 2 3 1 33 294.488 5 ↓
Hi High (pH 8-9.5) 4.05 8.31 -4.1 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.05 9.66 -85.17 3 3 2 34 295.496 5 ↓

Analogs

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Popular Name: (7S)-N2-cyclopentyl-N2,N7-diethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopentyl-N2,N7-diethy…

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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 9.65 -35.45 2 3 1 33 294.488 5 ↓
Hi High (pH 8-9.5) 4.05 8.31 -5.45 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.05 9.64 -85.35 3 3 2 34 295.496 5 ↓

Analogs

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

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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) 4.55 10.41 -35.89 2 3 1 33 308.515 6 ↓
Hi High (pH 8-9.5) 4.55 9.08 -4.01 1 3 0 28 307.507 6 ↓
Mid Mid (pH 6-8) 4.55 10.42 -86.81 3 3 2 34 309.523 6 ↓

Analogs

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

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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) 4.55 10.41 -36.01 2 3 1 33 308.515 6 ↓
Hi High (pH 8-9.5) 4.55 9.07 -5.37 1 3 0 28 307.507 6 ↓
Mid Mid (pH 6-8) 4.55 10.4 -87.02 3 3 2 34 309.523 6 ↓

Analogs

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

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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) 3.63 6.21 -5.66 1 3 0 36 280.437 2 ↓
Mid Mid (pH 6-8) 3.63 6.61 -23.76 2 3 1 38 281.445 2 ↓

Analogs

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

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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) 3.63 6.2 -5.66 1 3 0 36 280.437 2 ↓
Mid Mid (pH 6-8) 3.63 6.61 -23.83 2 3 1 38 281.445 2 ↓

Analogs

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

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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) 2.74 5.39 -6.64 1 3 0 36 252.383 2 ↓
Lo Low (pH 4.5-6) 2.74 5.7 -23.89 2 3 1 38 253.391 2 ↓

Analogs

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

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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) 2.74 5.39 -6.58 1 3 0 36 252.383 2 ↓
Lo Low (pH 4.5-6) 2.74 5.7 -23.89 2 3 1 38 253.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.01 6.63 -6.59 1 3 0 36 294.464 3 ↓
Mid Mid (pH 6-8) 4.01 7.38 -23.26 2 3 1 38 295.472 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 4.01 6.63 -6.75 1 3 0 36 294.464 3 ↓
Mid Mid (pH 6-8) 4.01 7.38 -23.2 2 3 1 38 295.472 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[cyclopentyl(ethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-[cyclopentyl(ethyl)amino]…

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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) 3.12 6.47 -5.89 1 3 0 36 266.41 3 ↓
Lo Low (pH 4.5-6) 3.12 6.47 -23.43 2 3 1 38 267.418 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[cyclopentyl(ethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-[cyclopentyl(ethyl)amino]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.12 6.47 -5.85 1 3 0 36 266.41 3 ↓
Lo Low (pH 4.5-6) 3.12 6.47 -23.35 2 3 1 38 267.418 3 ↓

Parameters Provided:

ring.id = 158263
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 = 158263 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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