UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: isopropyl isopropyl

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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) 2.45 8.21 -16.29 2 7 0 97 408.454 8 ↓
Hi High (pH 8-9.5) 2.90 7.21 -42.35 1 7 -1 101 407.446 8 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 2.45 8.91 -17.58 2 7 0 97 408.454 8 ↓
Hi High (pH 8-9.5) 2.90 7.91 -48.53 1 7 -1 101 407.446 8 ↓

Analogs

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Popular Name: N-[[2-(difluoromethoxy)phenyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[[2-(difluoromethoxy)phenyl]me…

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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 5.56 -13.49 2 5 0 71 344.317 5 ↓
Hi High (pH 8-9.5) 3.57 4.58 -44.31 1 5 -1 74 343.309 5 ↓

Analogs

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Popular Name: N-[[3-(butanoylamino)phenyl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[[3-(butanoylamino)phenyl]meth…

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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) 3.14 6.4 -15.77 3 6 0 91 363.417 6 ↓

Analogs

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Popular Name: N-allyl-N-[(3-nitrophenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide N-allyl-N-[(3-nitrophenyl)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) 3.37 10.48 -16.93 1 7 0 99 363.373 6 ↓
Hi High (pH 8-9.5) 3.83 10.04 -46.11 0 7 -1 102 362.365 6 ↓

Analogs

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Popular Name: N-[(2,6-difluorophenyl)methyl]-N-ethyl-1-oxo-2H-isoquinoline-3-carboxamide N-[(2,6-difluorophenyl)methyl]-N…

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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) 3.40 8.56 -12.64 1 4 0 53 342.345 4 ↓
Hi High (pH 8-9.5) 3.86 8.62 -46.88 0 4 -1 56 341.337 4 ↓

Analogs

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Popular Name: N-[(3-chloro-4-fluoro-phenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(3-chloro-4-fluoro-phenyl)met…

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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) 3.32 6.49 -11.62 2 4 0 62 330.746 3 ↓

Analogs

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Popular Name: N-[1-(2-methoxyphenyl)-1-methyl-ethyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[1-(2-methoxyphenyl)-1-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) 3.56 6.74 -9.79 2 5 0 71 336.391 4 ↓

Analogs

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Popular Name: N-[(R)-(3-chlorophenyl)-cyano-methyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(R)-(3-chlorophenyl)-cyano-me…

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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) 3.17 6.95 -13.48 2 5 0 86 337.766 3 ↓
Hi High (pH 8-9.5) 3.24 4.97 -38.24 1 5 -1 92 336.758 3 ↓

Analogs

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Popular Name: N-[(S)-(3-chlorophenyl)-cyano-methyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(S)-(3-chlorophenyl)-cyano-me…

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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) 3.17 6.96 -13.42 2 5 0 86 337.766 3 ↓
Hi High (pH 8-9.5) 3.24 4.96 -38.26 1 5 -1 92 336.758 3 ↓

Analogs

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Popular Name: N-[(1R)-2-methyl-1-(o-tolyl)propyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(1R)-2-methyl-1-(o-tolyl)prop…

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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) 4.25 8.72 -8.97 2 4 0 62 334.419 4 ↓

Analogs

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Popular Name: N-[(1S)-2-methyl-1-(o-tolyl)propyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(1S)-2-methyl-1-(o-tolyl)prop…

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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) 4.25 8.39 -9.36 2 4 0 62 334.419 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[4-(methylsulfamoyl)phenyl]ethyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(1S)-1-[4-(methylsulfamoyl)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) 2.17 2.96 -16.69 3 7 0 108 385.445 5 ↓

Analogs

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Popular Name: N-[(1R)-1-[4-(methylsulfamoyl)phenyl]ethyl]-1-oxo-2H-isoquinoline-3-carboxamide N-[(1R)-1-[4-(methylsulfamoyl)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) 2.17 2.96 -17.12 3 7 0 108 385.445 5 ↓

Parameters Provided:

ring.id = 15979
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 = 15979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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