UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-[5-[(1R)-1-ethylpentyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxam (2S)-N-[5-[(1R)-1-ethylpentyl]-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) 3.84 9.93 -20.67 2 6 0 84 404.561 7 ↓
Hi High (pH 8-9.5) 4.03 7.08 -59.74 1 6 -1 90 403.553 7 ↓

Analogs

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Popular Name: (2S)-N-[5-[(1S)-1-ethylpentyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxam (2S)-N-[5-[(1S)-1-ethylpentyl]-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) 3.84 9.94 -21.17 2 6 0 84 404.561 7 ↓
Hi High (pH 8-9.5) 4.03 7.11 -61.43 1 6 -1 90 403.553 7 ↓

Analogs

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Popular Name: (2R)-N-[5-[(1R)-1-ethylpentyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxam (2R)-N-[5-[(1R)-1-ethylpentyl]-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) 3.84 8.41 -18.47 2 6 0 84 404.561 7 ↓
Hi High (pH 8-9.5) 4.03 7.16 -48.87 1 6 -1 90 403.553 7 ↓

Analogs

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Popular Name: (2R)-N-[5-[(1S)-1-ethylpentyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxam (2R)-N-[5-[(1S)-1-ethylpentyl]-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) 3.84 8.43 -18.94 2 6 0 84 404.561 7 ↓
Hi High (pH 8-9.5) 4.03 7.18 -50.53 1 6 -1 90 403.553 7 ↓

Analogs

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Popular Name: (2R)-2-methyl-3-oxo-N-(1,3,4-thiadiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide (2R)-2-methyl-3-oxo-N-(1,3,4-thi…

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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) 1.32 3.5 -19.93 2 6 0 84 306.372 2 ↓
Hi High (pH 8-9.5) 1.50 2.23 -46.17 1 6 -1 90 305.364 2 ↓

Analogs

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Popular Name: (2S)-2-methyl-3-oxo-N-(1,3,4-thiadiazol-2-yl)-4H-1,4-benzothiazine-2-carboxamide (2S)-2-methyl-3-oxo-N-(1,3,4-thi…

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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) 1.32 5 -22 2 6 0 84 306.372 2 ↓
Hi High (pH 8-9.5) 1.50 2.17 -56.59 1 6 -1 90 305.364 2 ↓

Analogs

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Popular Name: (2S)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2S)-N-(5-butylsulfanyl-1,3,4-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) 3.48 8.77 -18.25 2 6 0 84 394.547 6 ↓
Hi High (pH 8-9.5) 3.66 5.69 -56.38 1 6 -1 90 393.539 6 ↓

Analogs

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Popular Name: (2R)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (2R)-N-(5-butylsulfanyl-1,3,4-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) 3.48 7.25 -16.26 2 6 0 84 394.547 6 ↓
Hi High (pH 8-9.5) 3.66 5.76 -46 1 6 -1 90 393.539 6 ↓

Parameters Provided:

ring.id = 559630
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 = 559630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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