UCSF
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Analogs

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Popular Name: (7R)-5,5-dimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-5,5-dimethyl-2-(1-oxo-1,4-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) -0.61 3.25 -56.28 3 4 1 61 300.473 1 ↓
Hi High (pH 8-9.5) -0.61 2.92 -17.41 2 4 0 59 299.465 1 ↓
Mid Mid (pH 6-8) -0.61 3.64 -111.61 4 4 2 62 301.481 1 ↓

Analogs

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Popular Name: (7S)-5,5-dimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-5,5-dimethyl-2-(1-oxo-1,4-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) -0.61 3.26 -56.25 3 4 1 61 300.473 1 ↓
Hi High (pH 8-9.5) -0.61 2.94 -16 2 4 0 59 299.465 1 ↓
Mid Mid (pH 6-8) -0.61 3.66 -111.65 4 4 2 62 301.481 1 ↓

Analogs

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Popular Name: (7R)-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-2-(1-oxo-1,4-thiazinan-4-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) -1.50 2.38 -57.2 3 4 1 61 272.419 1 ↓
Mid Mid (pH 6-8) -1.50 2.06 -17.39 2 4 0 59 271.411 1 ↓
Lo Low (pH 4.5-6) -1.50 2.78 -108.3 4 4 2 62 273.427 1 ↓

Analogs

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Popular Name: (7S)-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-2-(1-oxo-1,4-thiazinan-4-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) -1.50 2.37 -57.23 3 4 1 61 272.419 1 ↓
Mid Mid (pH 6-8) -1.50 2.05 -16.6 2 4 0 59 271.411 1 ↓
Lo Low (pH 4.5-6) -1.50 2.76 -108.24 4 4 2 62 273.427 1 ↓

Analogs

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Popular Name: (7R)-N,5,5-trimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N,5,5-trimethyl-2-(1-oxo-1,…

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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) 1.64 5.02 -52.07 2 4 1 50 314.5 2 ↓
Hi High (pH 8-9.5) 1.64 3.6 -17.2 1 4 0 45 313.492 2 ↓
Mid Mid (pH 6-8) 1.64 5.41 -103.81 3 4 2 51 315.508 2 ↓

Analogs

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Popular Name: (7S)-N,5,5-trimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N,5,5-trimethyl-2-(1-oxo-1,…

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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) 1.64 5.02 -50.56 2 4 1 50 314.5 2 ↓
Hi High (pH 8-9.5) 1.64 3.6 -15.95 1 4 0 45 313.492 2 ↓
Mid Mid (pH 6-8) 1.64 5.41 -105.32 3 4 2 51 315.508 2 ↓

Analogs

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Popular Name: (7R)-N-ethyl-5,5-dimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7R)-N-ethyl-5,5-dimethyl-2-(1-o…

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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) 2.02 5.87 -50.44 2 4 1 50 328.527 3 ↓
Hi High (pH 8-9.5) 2.02 4.53 -15.91 1 4 0 45 327.519 3 ↓
Mid Mid (pH 6-8) 2.02 6.26 -103.14 3 4 2 51 329.535 3 ↓

Analogs

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Popular Name: (7S)-N-ethyl-5,5-dimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine (7S)-N-ethyl-5,5-dimethyl-2-(1-o…

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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) 2.02 5.87 -49.12 2 4 1 50 328.527 3 ↓
Hi High (pH 8-9.5) 2.02 4.53 -17.27 1 4 0 45 327.519 3 ↓
Mid Mid (pH 6-8) 2.02 6.26 -104.51 3 4 2 51 329.535 3 ↓

Analogs

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Popular Name: (7R)-N-methyl-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-methyl-2-(1-oxo-1,4-thiaz…

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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) 0.76 4.13 -51.52 2 4 1 50 286.446 2 ↓
Hi High (pH 8-9.5) 0.76 2.72 -16.5 1 4 0 45 285.438 2 ↓
Lo Low (pH 4.5-6) 0.76 4.52 -102.38 3 4 2 51 287.454 2 ↓

Analogs

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Popular Name: (7S)-N-methyl-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-methyl-2-(1-oxo-1,4-thiaz…

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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) 0.76 4.11 -51.54 2 4 1 50 286.446 2 ↓
Hi High (pH 8-9.5) 0.76 2.7 -17.55 1 4 0 45 285.438 2 ↓
Lo Low (pH 4.5-6) 0.76 4.51 -102.27 3 4 2 51 287.454 2 ↓

Analogs

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Popular Name: (7R)-N-ethyl-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-N-ethyl-2-(1-oxo-1,4-thiazi…

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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) 1.13 4.98 -50.04 2 4 1 50 300.473 3 ↓
Hi High (pH 8-9.5) 1.13 3.64 -16.29 1 4 0 45 299.465 3 ↓
Mid Mid (pH 6-8) 1.13 5.38 -101.89 3 4 2 51 301.481 3 ↓

Analogs

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Popular Name: (7S)-N-ethyl-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-N-ethyl-2-(1-oxo-1,4-thiazi…

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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) 1.13 4.96 -50.01 2 4 1 50 300.473 3 ↓
Hi High (pH 8-9.5) 1.13 3.62 -17.34 1 4 0 45 299.465 3 ↓
Mid Mid (pH 6-8) 1.13 5.36 -101.87 3 4 2 51 301.481 3 ↓

Analogs

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Popular Name: (7R)-2-(1-oxo-1,4-thiazinan-4-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7R)-2-(1-oxo-1,4-thiazinan-4-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) 1.63 5.73 -49.48 2 4 1 50 314.5 4 ↓
Hi High (pH 8-9.5) 1.63 4.39 -16.04 1 4 0 45 313.492 4 ↓
Mid Mid (pH 6-8) 1.63 6.12 -104.66 3 4 2 51 315.508 4 ↓

Analogs

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Popular Name: (7S)-2-(1-oxo-1,4-thiazinan-4-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (7S)-2-(1-oxo-1,4-thiazinan-4-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) 1.63 5.74 -49.49 2 4 1 50 314.5 4 ↓
Hi High (pH 8-9.5) 1.63 4.4 -17.62 1 4 0 45 313.492 4 ↓
Mid Mid (pH 6-8) 1.63 6.14 -104.78 3 4 2 51 315.508 4 ↓

Analogs

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Popular Name: (7R)-5,5-dimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7R)-5,5-dimethyl-2-(1-oxo-1,4-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) 1.09 2.7 -17.42 1 4 0 53 300.449 1 ↓
Mid Mid (pH 6-8) 1.09 3.08 -39.93 2 4 1 55 301.457 1 ↓

Analogs

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Popular Name: (7S)-5,5-dimethyl-2-(1-oxo-1,4-thiazinan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol (7S)-5,5-dimethyl-2-(1-oxo-1,4-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) 1.09 2.71 -17.43 1 4 0 53 300.449 1 ↓
Mid Mid (pH 6-8) 1.09 3.1 -39.94 2 4 1 55 301.457 1 ↓

Analogs

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Popular Name: (7R)-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7R)-2-(1-oxo-1,4-thiazinan-4-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) 0.20 1.8 -17.87 1 4 0 53 272.395 1 ↓
Lo Low (pH 4.5-6) 0.20 2.19 -40.56 2 4 1 55 273.403 1 ↓

Analogs

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Popular Name: (7S)-2-(1-oxo-1,4-thiazinan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (7S)-2-(1-oxo-1,4-thiazinan-4-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) 0.20 1.78 -17.88 1 4 0 53 272.395 1 ↓
Lo Low (pH 4.5-6) 0.20 2.18 -40.49 2 4 1 55 273.403 1 ↓

Parameters Provided:

ring.id = 158376
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 = 158376 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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