UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[2-ethoxy-5-(trifluoromethyl)p…

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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) 4.10 7.18 -11.26 2 5 0 71 376.334 5 ↓
Hi High (pH 8-9.5) 4.56 5.24 -48.88 1 5 -1 74 375.326 5 ↓

Analogs

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Popular Name: isobutyl isobutyl

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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) 3.87 6.42 -13.54 3 7 0 100 379.416 6 ↓
Hi High (pH 8-9.5) 4.33 4.49 -46.76 2 7 -1 103 378.408 6 ↓

Analogs

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Popular Name: N-(4-chloro-2,5-dimethoxy-phenyl)-1-oxo-2H-isoquinoline-3-carboxamide N-(4-chloro-2,5-dimethoxy-phenyl…

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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) 3.49 5.11 -12.58 2 6 0 80 358.781 4 ↓

Analogs

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Popular Name: 1-oxo-N-(4-pentylphenyl)-2H-isoquinoline-3-carboxamide 1-oxo-N-(4-pentylphenyl)-2H-isoq…

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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) 5.21 9.57 -12.07 2 4 0 62 334.419 6 ↓

Analogs

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Popular Name: 1-oxo-N-(4-propylphenyl)-2H-isoquinoline-3-carboxamide 1-oxo-N-(4-propylphenyl)-2H-isoq…

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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) 4.15 8.02 -12.12 2 4 0 62 306.365 4 ↓

Analogs

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Popular Name: 1-oxo-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-2H-isoquinoline-3-carboxamide 1-oxo-N-[4-(2,2,2-trifluoroethyl…

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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) 2.84 3.36 -20.9 3 7 0 108 425.388 6 ↓

Analogs

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Popular Name: N-[2-(difluoromethylsulfanyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[2-(difluoromethylsulfanyl)phe…

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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) 3.79 7.24 -11.09 2 4 0 62 346.358 4 ↓
Hi High (pH 8-9.5) 4.25 5.3 -48.26 1 4 -1 65 345.35 4 ↓

Analogs

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Popular Name: N-[5-chloro-2-(propylcarbamoyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[5-chloro-2-(propylcarbamoyl)p…

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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) 3.52 6.67 -14.08 3 6 0 91 383.835 5 ↓
Hi High (pH 8-9.5) 3.98 4.73 -59.09 2 6 -1 94 382.827 5 ↓

Analogs

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Popular Name: N-(2-ethoxy-4-methyl-phenyl)-1-oxo-2H-isoquinoline-3-carboxamide N-(2-ethoxy-4-methyl-phenyl)-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) 3.65 6.84 -10.45 2 5 0 71 322.364 4 ↓
Hi High (pH 8-9.5) 4.11 4.9 -50.58 1 5 -1 74 321.356 4 ↓

Analogs

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Popular Name: N-(5-fluoro-2-isopropoxy-phenyl)-1-oxo-2H-isoquinoline-3-carboxamide N-(5-fluoro-2-isopropoxy-phenyl)…

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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) 3.73 6.92 -11.07 2 5 0 71 340.354 4 ↓
Hi High (pH 8-9.5) 4.19 4.95 -49.57 1 5 -1 74 339.346 4 ↓

Analogs

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Popular Name: N-[3-chloro-2-(2-ethoxyethoxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[3-chloro-2-(2-ethoxyethoxy)ph…

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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) 3.75 7.06 -11.25 2 6 0 80 386.835 7 ↓
Hi High (pH 8-9.5) 4.21 5.13 -46.78 1 6 -1 84 385.827 7 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-(m-tolyl)-1-oxo-2H-isoquinoline-3-carboxamide N-(2-cyanoethyl)-N-(m-tolyl)-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) 2.97 9.98 -14.27 1 5 0 77 331.375 4 ↓

Analogs

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Popular Name: N-(4-ethoxy-2-methyl-phenyl)-1-oxo-2H-isoquinoline-3-carboxamide N-(4-ethoxy-2-methyl-phenyl)-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) 3.65 6.93 -10.97 2 5 0 71 322.364 4 ↓
Hi High (pH 8-9.5) 4.11 5 -45.93 1 5 -1 74 321.356 4 ↓

Analogs

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Popular Name: N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[4-(dimethylamino)-2-(trifluor…

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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) 3.77 7.48 -10.16 2 5 0 65 375.35 4 ↓
Hi High (pH 8-9.5) 4.23 5.52 -49.38 1 5 -1 68 374.342 4 ↓

Analogs

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Popular Name: N-[2-(3-methoxypropoxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[2-(3-methoxypropoxy)phenyl]-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) 3.11 6.05 -12.12 2 6 0 80 352.39 7 ↓
Hi High (pH 8-9.5) 3.57 4.09 -53.24 1 6 -1 84 351.382 7 ↓

Parameters Provided:

ring.id = 48553
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 = 48553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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