UCSF
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Analogs

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Popular Name: (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-(3-methyl-1H-benzimidazol-2-ylidene)acetonitrile (2E)-2-(2H-1,4-benzothiazin-3-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) 3.58 9.92 -11.61 1 4 0 57 318.405 1 ↓

Analogs

15677243
15677243

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Popular Name: 6-(4-methylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one 6-(4-methylpiperazin-1-yl)sulfon…

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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) 0.73 -1.57 -11.06 1 6 0 73 327.431 2 ↓
Ref Reference (pH 7) 0.54 0.99 -10.78 1 6 0 70 327.431 2 ↓
Mid Mid (pH 6-8) 0.54 3.35 -50.28 2 6 1 71 328.439 2 ↓

Analogs

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Popular Name: N-cyclopentyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide N-cyclopentyl-3-oxo-4H-1,4-benzo…

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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) 1.99 0 -10.29 2 5 0 79 312.416 3 ↓
Ref Reference (pH 7) 1.81 2.61 -10.72 2 5 0 75 312.416 3 ↓

Analogs

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Popular Name: (2S)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-1,4-benzothiazine (2S)-2-[3-[4-(4-fluorophenyl)pip…

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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) 4.43 12.35 -49.59 1 3 1 20 370.517 5 ↓
Mid Mid (pH 6-8) 4.43 10.12 -9.16 0 3 0 19 369.509 5 ↓
Lo Low (pH 4.5-6) 4.43 12.72 -103.48 2 3 2 22 371.525 5 ↓

Analogs

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Popular Name: (2R)-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2H-1,4-benzothiazine (2R)-2-[3-[4-(4-fluorophenyl)pip…

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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) 4.43 12.35 -49.61 1 3 1 20 370.517 5 ↓
Mid Mid (pH 6-8) 4.43 10.12 -9.12 0 3 0 19 369.509 5 ↓
Lo Low (pH 4.5-6) 4.43 12.72 -103.49 2 3 2 22 371.525 5 ↓

Analogs

4170128
4170128

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Popular Name: 8-(1H-benzoimidazol-2-yl)-9-(3-chlorophenyl)-7-thia-10-azabicyclo[4.4.0]deca-2,4,9,11-tetraene 8-(1H-benzoimidazol-2-yl)-9-(3-c…

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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) 5.62 -1.84 -9.89 1 3 0 41 375.884 2 ↓

Analogs

4170127
4170127

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Popular Name: 8-(1H-benzoimidazol-2-yl)-9-(3-chlorophenyl)-7-thia-10-azabicyclo[4.4.0]deca-2,4,9,11-tetraene 8-(1H-benzoimidazol-2-yl)-9-(3-c…

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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) 5.62 -2.12 -11.86 1 3 0 41 375.884 2 ↓

Analogs

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Popular Name: N-(2,4-dichlorophenyl)-2-[(2R)-7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-(2,4-dichlorophenyl)-2-[(2R)-7…

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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) 3.74 6.64 -10.39 2 5 0 67 397.283 4 ↓

Analogs

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Popular Name: N-(2,4-dichlorophenyl)-2-[(2S)-7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-(2,4-dichlorophenyl)-2-[(2S)-7…

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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) 3.74 6.63 -10.15 2 5 0 67 397.283 4 ↓

Analogs

1237589
1237589

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[(2R)-7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-(3,4-dimethoxyphenyl)-2-[(2R)-…

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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) 2.29 2.22 -16.46 2 7 0 89 388.445 6 ↓
Ref Reference (pH 7) 2.10 4.69 -16.05 2 7 0 86 388.445 6 ↓

Analogs

1237589
1237589

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[(2S)-7-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide N-(3,4-dimethoxyphenyl)-2-[(2S)-…

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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) 2.29 2.1 -14.79 2 7 0 89 388.445 6 ↓
Ref Reference (pH 7) 2.10 4.69 -15.86 2 7 0 86 388.445 6 ↓

Parameters Provided:

ring.id = 66167
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 = 66167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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