UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-oxo-N-[[4-(sulfamoylmethyl)phenyl]methyl]isochroman-3-carboxamide (3S)-1-oxo-N-[[4-(sulfamoylmethy…

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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) 1.01 3.84 -31.04 3 7 0 116 374.418 5 ↓
Hi High (pH 8-9.5) 1.01 4.52 -54.92 2 7 -1 113 373.41 5 ↓

Analogs

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Popular Name: (3R)-1-oxo-N-[[4-(sulfamoylmethyl)phenyl]methyl]isochroman-3-carboxamide (3R)-1-oxo-N-[[4-(sulfamoylmethy…

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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) 1.01 3.85 -30.76 3 7 0 116 374.418 5 ↓
Hi High (pH 8-9.5) 1.01 4.53 -54.94 2 7 -1 113 373.41 5 ↓

Analogs

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Popular Name: (3S)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-oxo-isochroman-3-carboxamide (3S)-N-[(2-methoxyphenyl)methyl]…

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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) 2.51 10.54 -18.09 0 5 0 56 325.364 4 ↓

Analogs

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Popular Name: (3R)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-oxo-isochroman-3-carboxamide (3R)-N-[(2-methoxyphenyl)methyl]…

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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) 2.51 9.76 -17.76 0 5 0 56 325.364 4 ↓

Analogs

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Popular Name: (3S)-N-benzyl-N-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-benzyl-N-methyl-1-oxo-iso…

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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) 2.50 10.21 -18.04 0 4 0 47 295.338 3 ↓

Analogs

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Popular Name: (3R)-N-benzyl-N-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-benzyl-N-methyl-1-oxo-iso…

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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) 2.50 10.22 -19.62 0 4 0 47 295.338 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S)-1-(4-methoxyphenyl)propyl]-1-oxo-isochromane-3-carboxamide (3S)-N-[(1S)-1-(4-methoxyphenyl)…

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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) 2.47 9.01 -17.1 1 5 0 65 339.391 5 ↓

Analogs

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Popular Name: (3S)-N-[(1R)-1-(4-methoxyphenyl)propyl]-1-oxo-isochromane-3-carboxamide (3S)-N-[(1R)-1-(4-methoxyphenyl)…

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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) 2.47 8.99 -17.93 1 5 0 65 339.391 5 ↓

Analogs

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Popular Name: (3R)-N-[(1S)-1-(4-methoxyphenyl)propyl]-1-oxo-isochromane-3-carboxamide (3R)-N-[(1S)-1-(4-methoxyphenyl)…

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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) 2.47 9.01 -17.94 1 5 0 65 339.391 5 ↓

Analogs

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Popular Name: (3R)-N-[(1R)-1-(4-methoxyphenyl)propyl]-1-oxo-isochromane-3-carboxamide (3R)-N-[(1R)-1-(4-methoxyphenyl)…

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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) 2.47 8.99 -17.07 1 5 0 65 339.391 5 ↓

Analogs

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Popular Name: (3S)-N-[(4-dimethylaminophenyl)methyl]-N-methyl-1-oxo-isochromane-3-carboxamide (3S)-N-[(4-dimethylaminophenyl)m…

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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) 2.60 10.62 -18.88 0 5 0 50 338.407 4 ↓
Lo Low (pH 4.5-6) 2.60 11.38 -94.75 1 5 0 51 339.415 4 ↓

Analogs

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Popular Name: (3R)-N-[(4-dimethylaminophenyl)methyl]-N-methyl-1-oxo-isochromane-3-carboxamide (3R)-N-[(4-dimethylaminophenyl)m…

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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) 2.60 10.63 -20.65 0 5 0 50 338.407 4 ↓
Lo Low (pH 4.5-6) 2.60 11.4 -93.1 1 5 0 51 339.415 4 ↓

Analogs

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Popular Name: (3S)-N-ethyl-N-[(3-fluorophenyl)methyl]-1-oxo-isochromane-3-carboxamide (3S)-N-ethyl-N-[(3-fluorophenyl)…

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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) 3.02 11.21 -20.78 0 4 0 47 327.355 4 ↓

Analogs

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Popular Name: (3R)-N-ethyl-N-[(3-fluorophenyl)methyl]-1-oxo-isochromane-3-carboxamide (3R)-N-ethyl-N-[(3-fluorophenyl)…

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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) 3.02 11.13 -21.82 0 4 0 47 327.355 4 ↓

Parameters Provided:

ring.id = 107714
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 = 107714 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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