UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-(5-isoquinolyl)-N-[(4-methoxyphenyl)methyl]oxamide N'-(5-isoquinolyl)-N-[(4-methoxy…

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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) 1.74 4.8 -9.72 2 6 0 80 335.363 5 ↓
Lo Low (pH 4.5-6) 1.74 5.27 -41.1 3 6 1 82 336.371 5 ↓

Analogs

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Popular Name: N-[(2-ethoxyphenyl)methyl]-N'-(5-isoquinolyl)oxamide N-[(2-ethoxyphenyl)methyl]-N'-(5…

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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) 2.07 5.76 -9.65 2 6 0 80 349.39 6 ↓
Hi High (pH 8-9.5) 2.25 4.98 -51.09 1 6 -1 87 348.382 6 ↓

Analogs

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Popular Name: N-[[4-(dimethylamino)-3-fluoro-phenyl]methyl]-N'-(5-isoquinolyl)oxamide N-[[4-(dimethylamino)-3-fluoro-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) 1.88 6.41 -10.04 2 6 0 74 366.396 5 ↓
Hi High (pH 8-9.5) 2.06 5.63 -46.75 1 6 -1 81 365.388 5 ↓
Lo Low (pH 4.5-6) 1.88 6.87 -41.93 3 6 1 76 367.404 5 ↓

Analogs

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Popular Name: N'-(5-isoquinolyl)-N-[(3-methoxy-4-methylsulfanyl-phenyl)methyl]-N-methyl-oxamide N'-(5-isoquinolyl)-N-[(3-methoxy…

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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) 2.35 8.03 -12.69 1 6 0 72 395.484 6 ↓
Lo Low (pH 4.5-6) 2.35 8.5 -42.57 2 6 1 73 396.492 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-ethoxyphenyl)ethyl]-N'-(5-isoquinolyl)oxamide N-[(1R)-1-(3-ethoxyphenyl)ethyl]…

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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) 2.65 6.55 -9.57 2 6 0 80 363.417 6 ↓
Hi High (pH 8-9.5) 2.84 5.79 -48.63 1 6 -1 87 362.409 6 ↓
Lo Low (pH 4.5-6) 2.65 7.01 -40.76 3 6 1 82 364.425 6 ↓

Analogs

41236997
41236997

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Popular Name: N-[(1S)-1-(4-chlorophenyl)propyl]-N'-(5-isoquinolyl)oxamide N-[(1S)-1-(4-chlorophenyl)propyl…

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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) 2.52 7.47 -8.22 2 5 0 71 367.836 5 ↓
Lo Low (pH 4.5-6) 2.52 7.94 -39.5 3 5 1 72 368.844 5 ↓

Analogs

41236996
41236996

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Popular Name: N-[(1R)-1-(4-chlorophenyl)propyl]-N'-(5-isoquinolyl)oxamide N-[(1R)-1-(4-chlorophenyl)propyl…

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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) 2.52 7.46 -8.23 2 5 0 71 367.836 5 ↓
Lo Low (pH 4.5-6) 2.52 7.94 -39.66 3 5 1 72 368.844 5 ↓

Analogs

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Popular Name: N-[[4-(ethylcarbamoyl)phenyl]methyl]-N'-(5-isoquinolyl)oxamide N-[[4-(ethylcarbamoyl)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) 1.25 4.62 -14.67 3 7 0 100 376.416 6 ↓
Lo Low (pH 4.5-6) 1.25 5.09 -46.72 4 7 1 101 377.424 6 ↓

Analogs

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Popular Name: N-[(3-ethoxyphenyl)methyl]-N'-(5-isoquinolyl)oxamide N-[(3-ethoxyphenyl)methyl]-N'-(5…

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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) 2.09 5.72 -9.61 2 6 0 80 349.39 6 ↓
Lo Low (pH 4.5-6) 2.09 6.19 -40.72 3 6 1 82 350.398 6 ↓

Analogs

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Popular Name: N-[(3-butoxyphenyl)methyl]-N'-(5-isoquinolyl)oxamide N-[(3-butoxyphenyl)methyl]-N'-(5…

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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) 3.16 7.3 -9.33 2 6 0 80 377.444 8 ↓
Lo Low (pH 4.5-6) 3.16 7.77 -40.41 3 6 1 82 378.452 8 ↓

Analogs

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Popular Name: N'-(5-isoquinolyl)-N-[(1R)-3-methyl-1-phenyl-butyl]oxamide N'-(5-isoquinolyl)-N-[(1R)-3-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) 2.62 8.23 -8.1 2 5 0 71 361.445 6 ↓
Hi High (pH 8-9.5) 2.80 7.44 -48.13 1 5 -1 77 360.437 6 ↓
Lo Low (pH 4.5-6) 2.62 8.69 -39.37 3 5 1 72 362.453 6 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-N'-(5-isoquinolyl)oxamide N-[(1S)-1-(3-fluoro-4-methoxy-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) 2.39 5.7 -11.73 2 6 0 80 367.38 5 ↓
Lo Low (pH 4.5-6) 2.39 6.16 -43.18 3 6 1 82 368.388 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-N'-(5-isoquinolyl)oxamide N-[(1R)-1-(3-fluoro-4-methoxy-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) 2.39 5.7 -11.66 2 6 0 80 367.38 5 ↓
Lo Low (pH 4.5-6) 2.39 6.16 -43.53 3 6 1 82 368.388 5 ↓

Analogs

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Popular Name: N-[(3-cyanophenyl)methyl]-N'-(5-isoquinolyl)oxamide N-[(3-cyanophenyl)methyl]-N'-(5-…

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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) 1.42 5.88 -12.22 2 6 0 95 330.347 4 ↓
Lo Low (pH 4.5-6) 1.42 6.35 -43.97 3 6 1 96 331.355 4 ↓

Analogs

41556560
41556560

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Popular Name: N-[(1S)-1-(3-chlorophenyl)propyl]-N'-(5-isoquinolyl)oxamide N-[(1S)-1-(3-chlorophenyl)propyl…

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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 7.46 -8.36 2 5 0 71 367.836 5 ↓
Lo Low (pH 4.5-6) 2.50 7.93 -39.42 3 5 1 72 368.844 5 ↓

Analogs

41556558
41556558

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Popular Name: N-[(1R)-1-(3-chlorophenyl)propyl]-N'-(5-isoquinolyl)oxamide N-[(1R)-1-(3-chlorophenyl)propyl…

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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 7.45 -8.29 2 5 0 71 367.836 5 ↓
Lo Low (pH 4.5-6) 2.50 7.92 -39.81 3 5 1 72 368.844 5 ↓

Analogs

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Popular Name: N'-[(4-cyanophenyl)methyl]-N-(5-isoquinolyl)oxamide N'-[(4-cyanophenyl)methyl]-N-(5-…

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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) 1.44 5.89 -12.04 2 6 0 95 330.347 4 ↓
Lo Low (pH 4.5-6) 1.44 6.36 -43.95 3 6 1 96 331.355 4 ↓

Analogs

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Popular Name: N'-(5-isoquinolyl)-N-[[4-(methoxymethyl)phenyl]methyl]oxamide N'-(5-isoquinolyl)-N-[[4-(methox…

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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) 1.64 5.23 -9.67 2 6 0 80 349.39 6 ↓
Lo Low (pH 4.5-6) 1.64 5.7 -40.8 3 6 1 82 350.398 6 ↓

Analogs

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Popular Name: N'-(5-isoquinolyl)-N-[[3-(methoxymethyl)phenyl]methyl]oxamide N'-(5-isoquinolyl)-N-[[3-(methox…

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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) 1.62 5.22 -9.67 2 6 0 80 349.39 6 ↓
Lo Low (pH 4.5-6) 1.62 5.69 -40.73 3 6 1 82 350.398 6 ↓

Analogs

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Popular Name: N-[[2-(ethoxymethyl)phenyl]methyl]-N'-(5-isoquinolyl)oxamide N-[[2-(ethoxymethyl)phenyl]methy…

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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) 1.97 6.33 -9 2 6 0 80 363.417 7 ↓
Lo Low (pH 4.5-6) 1.97 6.8 -40.62 3 6 1 82 364.425 7 ↓

Analogs

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Popular Name: N-[[4-(butanoylamino)phenyl]methyl]-N'-(5-isoquinolyl)oxamide N-[[4-(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) 2.30 5.98 -14.32 3 7 0 100 390.443 7 ↓
Lo Low (pH 4.5-6) 2.30 6.45 -45.45 4 7 1 101 391.451 7 ↓

Analogs

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Popular Name: N-[[3-(butanoylamino)phenyl]methyl]-N'-(5-isoquinolyl)oxamide 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) 2.28 5.98 -14.59 3 7 0 100 390.443 7 ↓
Lo Low (pH 4.5-6) 2.28 6.45 -44.76 4 7 1 101 391.451 7 ↓

Analogs

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Popular Name: N-[[3-(dimethylaminomethyl)phenyl]methyl]-N'-(5-isoquinolyl)oxamide N-[[3-(dimethylaminomethyl)pheny…

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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) 1.47 7.37 -43.25 3 6 1 76 363.441 6 ↓
Lo Low (pH 4.5-6) 1.47 7.85 -81.21 4 6 2 77 364.449 6 ↓

Parameters Provided:

ring.id = 22232
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 = 22232 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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